[ CAS No. 103057-44-9 ] {[proInfo.proName]}

Name: 103057-44-9|tert-Butyl 3-hydroxypyrrolidine-1-carboxylate|98%
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Quality Control of [ 103057-44-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 103057-44-9 ]

CAS No. :	103057-44-9	MDL No. :	MFCD04038535
Formula :	C₉H₁₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	187.24	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 103057-44-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.95
TPSA :	49.77 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	12.0 mg/ml ; 0.0641 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	10.8 mg/ml ; 0.0576 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	71.0 mg/ml ; 0.379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Safety of [ 103057-44-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 103057-44-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 103057-44-9 ]

[ 103057-44-9 ] Synthesis Path-Downstream 1~18

1
[ 109-00-2 ]
[ 103057-44-9 ]
[ 224818-73-9 ]

Yield	Reaction Conditions	Operation in experiment
100%	With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 40℃; for 15h;
	With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran
	With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran	2.b Step (b) Step (b) 3-(1-t-Butoxycarbonyl-3-pyrrolidinyloxy)-pyridine To 755 mg (2.88 mmol) of PPh3 in 15 mL of dry THF at -20° C. was added 453 μL (2.88 mmol) of DEAD dropwise. The solution was allowed to stir 10 min. at -20° C. After 10 min, a solution containing 450 mg (2.4 mmol) of 1-t-butoxycarbonyl-3-hydroxypyrrolidine and 5 mL of dry THF was added dropwise. The solution was again allowed to stir 10 min at -20° C. After 10 min, to the solution was added 229 mg (2.4 mmol) of 3-hydroxypyridine at once. The solution was allowed to stir at room temperature overnight. Next day, solvent was removed under reduced pressure. The crude product was purified by flash chromatography (1:4, hexane:ethyl acetate) to obtain 1.3 gm of the product which contained some triphenyl phospinoxide.

	Stage #1: With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at -20℃; for 0.166667h; Stage #2: N-(tert-butoxycarbonyl)-3-hydroxypyrrolidine In tetrahydrofuran at -20℃; for 0.166667h; Stage #3: 3-HYDROXYPYRIDINE In tetrahydrofuran at 20℃;	2.b Step (b): 3-(1-t-Butoxycarbonyl-3-pyrrolidinyloxy)-pyridine To 755 mg (2.88 mmol) of PPh3 in 15 mL of dry THF at -20°C was added 453 µL (2.88 mmol) of DEAD dropwise. The solution was allowed to stir 10 min. at -20°C. After 10 min, a solution containing 450 mg (2.4 mmol) of 1-t-butoxycarbonyl-3-hydroxypyrrolidine and 5 mL of dry THF was added dropwise. The solution was again allowed to stir 10 min at -20°C. After 10 min, to the solution was added 229 mg (2.4 mmol) of 3-hydroxypyridine at once. The solution was allowed to stir at room temperature overnight. Next day, solvent was removed under reduced pressure. The crude product was purified by flash chromatography (1 : 4, hexane : ethyl acetate) to obtain 1.3 gm of the product which contained some triphenyl phospinoxide.
	With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 0 - 20℃; Inert atmosphere;	16.1 Step 1: tert- Butyl 3-(pyridin-3-yloxy)pyrrolidine-l-carboxylateTo a solution of tert- butyl 3-hydroxypyrrolidine-l-carboxylate (500 mg, 2.67 mmol) in anhydrous THF (13 ml_) under nitrogen were added 3-hydroxypyridine (508 mg, 5.34 mmol) and triphenylphosphine (1.40 g, 5.34 mmol). The reaction mixture was cooled to 0 °C and DEAD (775 μΙ_, 4.27 mmol) was added dropwise. The solution was allowed to warm to room temperature and stirred overnight. The reaction mixture was concentrated under reduced pressure then diluted with dichloromethane and filtered . The filtrate was washed three times with NaOH 0.2N, dried over Na2S04 then concentrated. The residue was purified on column chromatography (eluent: pentane/acetone 9/1 to 7/3) to give the title compound (606 mg, 86%) as a wax.*H NMR (DMSO-c/6, 300 MHz) : δ (ppm) : 8.35-8.23 (m, 1H), 8.22-8.12 (m, 1H),7.48- 7.25 (m, 2H), 5.16-4.99 (m, 1H), 3.64-3.31 (m, 4H), 2.27-1.95 (m, 2H),1.49- 1.28 (m, 9H). The desired product is contaminated with some hydrogenated DEAD residue.

Reference： [1]Nielsen, Simon Feldbœk; Nielsen, Elsebet Østergaard; Olsen, Gunnar M.; Liljefors, Tommy; Peters, Dan [Journal of Medicinal Chemistry, 2000, vol. 43, # 11, p. 2217 - 2226]
[2]Lee, Jung; Davis, Coralie B.; Rivero, Ralph A.; Reitz, Allen B.; Shank, Richard P. [Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 10, p. 1063 - 1066]
[3]Current Patent Assignee: JOHNSON & JOHNSON INC - US2003/207858, 2003, A1
[4]Current Patent Assignee: JOHNSON & JOHNSON INC - EP1107965, 2004, B1 Location in patent: Page 6-7; 10
[5]Current Patent Assignee: FAB PHARMA SAS - WO2011/61214, 2011, A1 Location in patent: Page/Page column 59-60

2
[ 1333-82-0 ]
[ 103057-44-9 ]
[ 85909-08-6 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; acetic anhydride In dichloromethane; ethyl acetate	263.ii ii ii tert-Butyl-2-oxo-1-pyrrolidinecarboxylate Chromium (vi) oxide (800 mg, 8.0 mmol) was added to pyridine (1.6 mL) in CH2Cl2 (10 mL) and the resulting solution was stirred for 15 min at room temperature. A solution of is tert.butyl-3-hydroxy-1-pyrrolidinecarboxylate (374.5 mg, 2.0 mmol) in CH2Cl2 (5 mL) was added, immediately followed by acetic anhydride and the reaction mixture kept at room temperature for 15 min. After addition of ethyl acetate, decanted and filtered through a short column of silica gel. The filtrate was concentrated to give the subtitled product (193 mg) and was used directly in the next step.

Reference： [1]Current Patent Assignee: ASTRAZENECA PLC - US2003/144267, 2003, A1

3
diethyl azodicarboxylate (DEAD) [ No CAS ]
[ 103057-44-9 ]
[ 106-48-9 ]
[ 603-35-0 ]
[ 28491-02-3 ]

Yield	Reaction Conditions	Operation in experiment
88%	With trifluoroacetic acid In tetrahydrofuran; n-heptane; dichloromethane; ethyl acetate	1.ii (ii) (ii) 3-(4-Chloro-phenoxy)-pyrrolidine 3-Hydroxy-pyrrolidine-1-carboxylic acid tert butyl ester (2.1 g, 9.9 mmol) and triphenyl phosphine (2.59 g, 9.9 mmol) were dissolved in dry THF (35 ml) under nitrogen. The solution was cooled to 0° C. and 4-chlorophenol (1.28 g, 9.9 mmol) dissolved in dry THF (10 ml) was added followed by diethyl azodicarboxylate (DEAD) (1.55 ml, 9.9 mmol). After 15 minutes the ice bath was removed and the reaction was stirred overnight The reaction mixture was concentrated under reduced pressure and the residue was stirred with ether. The solid triphenyl phosphine oxide was filtered off. The solution was washed three times with sodium hydroxide (1M) and concentrated. The BOC-protected product was purified by flash chromatography on silica using EtOAc/heptane as eluant. It was dissolved in dichloromethane (35 ml) and trifluoroacetic acid (17 ml). The reaction mixture was stirred at room temperature overnight, concentrated and purified by flash chromatography on silica (MeOH:CHCl3:NH3, 100:100:1) to give the subtitle compound (1.72 g, 88%). 1H-NMR (400 MHz, DMSO-d6): δ 7.30 (d, 2H, J=8.9 Hz), 6.91 (d, 2H, J=8.9 Hz), 4.82 (m, 1H), 3.03 (dd, 1H, J=12.3, 5.4 Hz), 2.82 (m, 3H), 1.99 (m, 1H), 1.72 (m, 1H). APCI-MS: m/z 198 [MH+]

Reference： [1]Current Patent Assignee: ASTRAZENECA PLC - US2003/144267, 2003, A1

4
[ 103057-44-9 ]
[ 74-88-4 ]
[ 146257-03-6 ]

Yield	Reaction Conditions	Operation in experiment
99%	Stage #1: N-(tert-butoxycarbonyl)-3-hydroxypyrrolidine With sodium hydride In tetrahydrofuran at 0℃; for 0.25h; Stage #2: methyl iodide In tetrahydrofuran at 20℃; for 18h;	To a stirred solution of tert-butyl 3-hydroxypyrrolidine-l-carboxylate (0.5 g, 2.67 mmol) in THF (20 niL) at 0 0C was added NaH (60 %, 0.077 g, 3.2 mmol) and the mixture was stirred for 15 min. Methyl iodide (0.2 mL, 3.2 mmol) was slowly added and the reaction was stirred for 18 h at ambient temperature. The reaction was quenched with water (5 mL) and extracted with DCM (3 x 10 mL). The combined organic extracts were washed with water (6 mL), brine (8 mL), dried over Na2SO4 and concentrated in vacuo. The resulting residue was purified by FCC eluting with DCM to afford the title compound. Yield: 0.53 g, 99 %.1H NMR (300 MHz, CDCl3) δ ppm 3.92 (IH, br s), 3.43 (4H, m), 3.32 (3H, s), 1.98 (2H, m), 1.46 (9H, s).
85%	Stage #1: N-(tert-butoxycarbonyl)-3-hydroxypyrrolidine With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.25h; Stage #2: methyl iodide In N,N-dimethyl-formamide; mineral oil at 20℃; for 1.5h;	1-24-1 Preparation Example 1-24-13-Methoxy-pyrrolidine-1-carboxylic acid tert-butyl ester 3-Hydroxy-pyrrolidine-1-carboxylic acid tert-butyl ester (187 mg, 1.0 mmol) was dissolved in N,N-dimethylformamide (5 mL) and cooled to 0° C., and 60% sodium hydride 60 mg (1.5 mmol) was added thereto and the mixture was stirred for 15 minutes. Iodomethane (284 mg, 2.0 mmol) was added thereto, and the mixture was stirred at room temperature for 1 hour and 30 minutes and cooled to 0° C., and then the reaction was terminated with water. The reaction mixture was diluted with ethyl acetate and washed with water and brine. The organic layer was dried with anhydrous magnesium sulfate, distilled under reduced pressure, and purified by column chromatography using 2:1 mixture solvent of hexane and ethyl acetate to obtain the title compound (170 mg, 85%).1H NMR (400 MHz, CDCl3); δ 3.92 (1H, br s), 3.523.34 (4H, m), 3.33 (2H, t), 2.041.85 (2H, m), 1.46 (9H, s)
	Stage #1: N-(tert-butoxycarbonyl)-3-hydroxypyrrolidine With sodium hydride In tetrahydrofuran at 0 - 20℃; for 1h; Stage #2: methyl iodide In tetrahydrofuran at 20℃; for 6h;	32 Procedure 32 Procedure 32 provides a method for the preparation of 3-alkoxypyrrolidines from N-Boc-3-hydroxypyrrolidine. 1-Boc-3-hydroxypyrrolidine (16.1 mmol) was added in portions to a suspension of sodium hydride (22.0 mmol) in tetrahydrofuran (40 mL) at 0° C. The reaction mixture was diluted with tetrahydrofuran (60 mL) and allowed to warm to rt. Methyl iodide (21.0 mmol) was added to the cloudy suspension after 1 h and the reaction mixture was maintained at rt for 6 h. The reaction mixture was concentrated and redissolved in ethyl acetate (100 mL). The extract was washed with saturated ammonium chloride (20 mL), water (20 mL), and brine (20 mL) and was dried (sodium sulfate). The residue was purified by chromatography (1/4 ethyl acetate/hexane) to give the ether. The N-Boc product was dissolved in tetrahydrofuran (30 mL) and 6 N hydrochloric acid (20 mL) was added. The resultant mixture was stirred for 1 h and was concentrated to give an oil. Toluene (10 mL) and ethanol (10 mL) were added and the mixture was concentrated to give 1.79 g of brownish, very hygroscopic solid. The solid was suspended in ethyl acetate and stirred vigorously for 12 h. The solids were quickly collected by filtration and dried under high vacuum to give the product (81%) as a colorless solid.

With sodium hydride In tetrahydrofuran at 0 - 20℃; for 7h;

18 Example 18 Example 18 provides a method for the preparation of 3-alkoxypyrrolidines from N-Boc-3-hydroxypyrrolidine. 1-Boc-3-hydroxypyrrolidine (16.1 mmol) was added in portions to a suspension of sodium hydride (22.0 mmol) in tetrahydrofuran (40 mL) at 0 °C. The reaction mixture was diluted with tetrahydrofuran (60 mL) and allowed to warm to rt. Methyl iodide (21.0 mmol) was added to the cloudy suspension after 1 h and the reaction mixture was maintained at rt for 6 h. The reaction mixture was concentrated and re-dissolved in ethyl acetate (100 mL). The extract was washed with saturated ammonium chloride (20 mL), water (20 mL), and brine (20 mL) and was dried (sodium sulfate). The residue was purified by chromatography (1/4 ethyl acetate/hexane) to give the ether. The iV-Boc product was dissolved in tetrahydrofuran (30 mL) and 6 N hydrochloric acid (20 mL) was added. The resultant mixture was stirred for 1 h and was concentrated to give an oil. Toluene (10 mL) and ethanol (10 mL) were added and the mixture was concentrated to give 1.79 g of brownish, very hygroscopic solid. The solid was suspended in ethyl acetate and stirred vigorously for 12 h. The solids were quickly collected by' filtration and dried under high vacuum to give the product (81%) as a colorless solid. An alternative procedure used for the removal of the N-Boc groups entails exposure to trifluoroacetic acid for 4 h. followed by concentration of the reaction mixture. This procedure may be useful for the production of the amine as a free base.The following amine was prepared using this procedure:3-Methoxypyrrolidine hydrochloride.

Reference： [1]Current Patent Assignee: EVOTEC AG - WO2010/20556, 2010, A1 Location in patent: Page/Page column 200-201
[2]Current Patent Assignee: LG CHEM CO.,LTD. - US2011/166121, 2011, A1 Location in patent: Page/Page column 31
[3]Current Patent Assignee: ROCHE HOLDING AG - US2007/78147, 2007, A1 Location in patent: Page/Page column 77
[4]Current Patent Assignee: ROCHE HOLDING AG - WO2007/56582, 2007, A1 Location in patent: Page/Page column 87-88

5
[ 3886-70-2 ]
[ 103057-44-9 ]
[ 870859-04-4 ]

Yield	Reaction Conditions	Operation in experiment
57%	Stage #1: N-(tert-butoxycarbonyl)-3-hydroxypyrrolidine With trifluorormethanesulfonic acid; N-ethyl-N,N-diisopropylamine In dichloromethane at -20℃; for 0.25h; Stage #2: (R)-1-(1-Naphthyl)ethylamine In dichloromethane at -20 - 20℃;	Step A: Synthesis of S1. To a solution of 25 g of tert-butyl 3-hydroxypyrrolidine-1-carboxylate and 25.9 g of N,N-diisopropylethylamine dissolved in 250 mL of methylene chloride was added dropwise a solution of 41.4 g of anhydrous trifluoromethanesulfonic acid in 50 mL of methylene chloride at -20 °C or lower. The reaction mixture was stirred for 15 min while maintaining the temperature at -20 °C, and to the mixture were added dropwise 125 mL of a solution of 27.4 g of (R)-(+)-l-(l-naphthyl)ethylamine in methylene chloride at -20 °C or lower. The reaction mixture was stirred at room temperature overnight. To the reaction mixture were added a saturated aqueous sodium bicarbonate solution and chloroform, after which the mixture was stirred and the liquids were separated. After the organic layer was washed with water and saturated brine and dried, the solvent was evaporated. The residue was purified via silica gel column chromatography (n-hexane:ethyl acetate = 4:l to 1:1) to obtain 25.8 g (57%) of S1. MS-APCI (m/z): 341 [M+H]+. 1H NMR (400 MHz, CDCl3) δ 8.14-8.27 (m, 1H), 7.88 (br d, J = 7.6 Hz, 1H), 7.75 (d, J = 8.3 Hz, 1H), 7.60-7.70 (m, 1H), 7.41-7.57 (m, 3H), 4.63-4.78 (m, 1H), 3.34-3.64 (m, 2H), 3.14-3.34 (m, 2H), 2.94-3.14 (m, 1H), 1.86-2.10 (m, 1H), 1.62-1.80 (m, 1H), 1.35-1.60 (m, 12H).
	Stage #1: N-(tert-butoxycarbonyl)-3-hydroxypyrrolidine With trifluorormethanesulfonic acid; N-ethyl-N,N-diisopropylamine In dichloromethane at -20℃; for 0.25h; Stage #2: (R)-1-(1-Naphthyl)ethylamine In dichloromethane at -20 - 20℃; for 4.5h;	1.005.1 (1) To a solutionof 25 g of tert-butyl 3-hydroxy-pyrrolidine-1-carboxylate and 25.9 g of diisopropylethylamine dissolved in 250 ml of methylene chloride was added dropwise a solution of 49 g of anhydrous trifluoromethanesulfonic acid in 50 ml of methylene chloride at -20°C or lower. The reaction mixture was stirred for 15 minutes while maintaining it to -20°C, and to the mixture was added dropwise 125 ml of a solution of 27.4 g of (R)-(+)-1-(1-naphthyl)ethylamine in methylene chloride at -20°C or lower, and the reaction mixture was stirred at room temperature for 4.5 hours. To the reaction mixture were added a saturated aqueous sodium bicarbonate solution and chloroform, the mixture was stirred and the liquids were separated. The organic layer was washed with water and a saturated brine, dried and the solvent was evaporated, and then, the residue was purified by silica gel column chromatography (hexane:ethyl acetate=4:1→1:1) to obtain 25.8 g of tert-butyl (R)-3-[1-(naphthalen-1-yl)ethylamino]-pyrrolidine-1-carboxylate. MS·APCI (m/z): 341 [M+H]+

Reference： [1]Miyazaki, Hiroshi; Ikeda, Yousuke; Sakurai, Osamu; Miyake, Tsutomu; Tsubota, Rie; Okabe, Jyunko; Kuroda, Masataka; Hisada, Yutaka; Yanagida, Tetsuya; Yoneda, Hikaru; Tsukumo, Yukihito; Tokunaga, Shin; Kawata, Takehisa; Ohashi, Rikiya; Fukuda, Hajime; Kojima, Koki; Kannami, Ayako; Kifuji, Takayuki; Sato, Naoya; Idei, Akiko; Iguchi, Taku; Sakairi, Tetsuya; Moritani, Yasunori [Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 11, p. 2055 - 2060]
[2]Current Patent Assignee: MITSUBISHI CHEMICAL HOLDINGS CORPORATION - EP1757582, 2007, A1 Location in patent: Page/Page column 33

6
[ 327056-62-2 ]
[ 103057-44-9 ]
[ 1351503-88-2 ]

Yield	Reaction Conditions	Operation in experiment
		Example 1 Preparation of N-(4-(2-(5-tert-butylisoxazol-3-ylamino)-2-oxoethyl)phenyl)-5- (pyrrolidin-3-yloxy)picolinamide hydrochloride[00279] Step 1 : NaH (60% in mineral oil, 393 mg, 9.8 mmol) in 15 mL of DMF was stirred at rt in a round-bottom flask. tert-Butyl 3-hydroxypyrrolidine-l- carboxylate (1.84 g, 9.8 mmol) was added in portions and the resulting mixture was stirred at rt for 30 min. 5-Fluoro picolinonitrile (1.0 g, 8.2 mmol) in 5 mL of DMF was added dropwise. After stirring at rt for 2 h, LC-MS indicated that the reaction was complete. The reaction mixture was then partitioned between EtOAc (30 mL) and water (25 mL). The organic layer was washed with brine (10 mL), dried over MgS04, filtered, and concentrated under reduced pressure, and dried under high vacuum to give crude tert- vXy 3 -((6-cyanopyridin-3-yl)oxy)pyrrolidine-l -carboxylate (2.37 g) as an oil. LC-MS (ESI) m/z 290 (M +H)+.

Reference： [1]Patent: WO2011/150201,2011,A2 .Location in patent: Page/Page column 106

7
[ 16156-59-5 ]
[ 103057-44-9 ]
[ 83220-74-0 ]

Yield	Reaction Conditions	Operation in experiment
55%	With sodium t-butanolate In acetonitrile at 80℃; for 16h; Inert atmosphere;

Reference： [1]Sach, Neal W.; Richter, Daniel T.; Cripps, Stephan; Tran-Dubé, Michelle; Zhu, Huichun; Huang, Buwen; Cui, Jean; Sutton, Scott C. [Organic Letters, 2012, vol. 14, # 15, p. 3886 - 3889]

8
[ 103057-44-9 ]
[ 1359974-18-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: triethylamine / dichloromethane / 0.25 h / 20 °C 1.2: 3 h 2.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 5 h / 0 - 90 °C
	Multi-step reaction with 3 steps 1: triethylamine; dmap / dichloromethane / 0.25 h / 20 °C 2: sodium hydride / N,N-dimethyl-formamide / 16 h / 0 - 20 °C 3: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 12 h / 100 °C / Sealed tube; Inert atmosphere
	Multi-step reaction with 3 steps 1: dmap; triethylamine / dichloromethane / 0.25 h / 20 °C 2: sodium hydride / N,N-dimethyl-formamide / 16 h / 0 - 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 1,4-dioxane / 12 h / 100 °C / Inert atmosphere; Sealed tube

Reference： [1]Current Patent Assignee: ORION OYJ; ORION S R L - WO2014/162039, 2014, A1
[2]Current Patent Assignee: ORION OYJ - US2015/11548, 2015, A1
[3]Current Patent Assignee: ORION OYJ - WO2013/53983, 2013, A1

9
[ 103057-44-9 ]
[ 147410-43-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 1H-imidazole; triphenylphosphine; iodine / toluene / 4 h / 110 °C 2: (1R,2R)-bis(dimethylamino)cyclohexane; iron(II) chloride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere

Reference： [1]Barr, Baptiste; Gonnard, Laurine; Campagne, Rmy; Reymond, Sbastien; Marin, Julien; Ciapetti, Paola; Brellier, Marie; Gurinot, Amandine; Cossy, Janine [Organic Letters, 2014, vol. 16, # 23, p. 6160 - 6163]

10
[ 5334-39-4 ]
[ 83220-73-9 ]
tert-butyl 3-(3-methyl-4-nitro-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
35%	With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; at 20℃; for 20h;	To a solution of <strong>[5334-39-4]3-methyl-4-nitro-1H-pyrazole</strong> (3.0 g, 23.6 mmol, 1.00 eq), tert-butyl-3-hydroxypyrrolidine-1-carboxylate (4.42 g, 23.6 mmol, 1.00 eq), and triphenylphosphine (6.19 g, 23.6 mmol, 1.00 eq) in THF (60 mL) was added a solution of diethyl azodicarboxylate (4.34 mL, 23.6 mmol, 1.00 eq) in THF (10 mL) in a drop-wise manner over 30 min. The reaction mixture was allowed to stir at ambient temperature for 20 hr and then concentrated. The crude reaction mixture was purified via repeated flash chromatography on silica gel eluting with a gradient of 0-35% EtOAc in heptane to give the title compound (2.48 g, 35% yield) as a colorless oil that was the early eluting of two structural isomers. 1H NMR (400 MHz, CDCl3) delta ppm 8.15 (s, 1H) 4.80 (quin, J=5.7 Hz, 1H) 3.83 (dd, J=6.0, 12.0 Hz, 1H) 3.79-3.45 (m, 3H) 2.52 (s, 3H) 2.38 (q, J=7.0 Hz, 2H) 1.46 (s, 9H). m/z (APCI+) for C13H21N4O4 197.2 (M+H)+

Reference： [1]Patent: US2015/141402,2015,A1 .Location in patent: Paragraph 0724; 0725

11
[ 18179-39-0 ]
[ 103057-44-9 ]
tert-butyl 3-(5-iodo-2-(methoxycarbonyl)phenoxy)pyrrolidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 20℃; for 12h;

Reference： [1]Deng, Hongfeng; Zhou, Jingye; Sundersingh, Flora S.; Summerfield, Jennifer; Somers, Don; Messer, Jeffrey A.; Satz, Alexander L.; Ancellin, Nicolas; Arico-Muendel, Christopher C.; Bedard, Katie L.; Beljean, Arthur; Belyanskaya, Svetlana L.; Bingham, Ryan; Smith, Sarah E.; Boursier, Eric; Carter, Paul; Centrella, Paolo A.; Clark, Matthew A.; Chung, Chun-Wa; Davie, Christopher P.; Delorey, Jennifer L.; Ding, Yun; Franklin, G. Joseph; Grady, LaShadric C.; Herry, Kenny; Hobbs, Clare; Kollmann, Christopher S.; Morgan, Barry A.; Kaushansky, Laura J.; Zhou, Quan [ACS Medicinal Chemistry Letters, 2015, vol. 6, # 8, p. 919 - 924]

12
[ 103057-44-9 ]
[ 124-63-0 ]
[ 146257-03-6 ]

Yield	Reaction Conditions	Operation in experiment
54%	With triethylamine In dichloromethane at 0℃;

Reference： [1]Liang, Jun; Labadie, Sharada; Zhang, Birong; Ortwine, Daniel F.; Patel, Snahel; Vinogradova, Maia; Kiefer, James R.; Mauer, Till; Gehling, Victor S.; Harmange, Jean-Christophe; Cummings, Richard; Lai, Tommy; Liao, Jiangpeng; Zheng, Xiaoping; Liu, Yichin; Gustafson, Amy; Van der Porten, Erica; Mao, Weifeng; Liederer, Bianca M.; Deshmukh, Gauri; An, Le; Ran, Yingqing; Classon, Marie; Trojer, Patrick; Dragovich, Peter S.; Murray, Lesley [Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 13, p. 2974 - 2981]

13
[ 103057-44-9 ]
[ 664364-29-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: dimethyl sulfoxide; oxalyl dichloride / dichloromethane / 0.33 h / -78 °C 1.2: 2 h / -78 - 20 °C 2.1: (carbethoxyethylidene)triphenylphosphorane / dichloromethane / 72 h / Reflux 3.1: palladium 10% on activated carbon; hydrogen / ethanol / 24 h

Reference： [1]Current Patent Assignee: LG CHEM CO.,LTD. - EP3239143, 2017, A2

14
[ 36801-01-1 ]
[ 103057-44-9 ]
tert-butyl 3-((4-cyanophenyl)thio)pyrrolidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
38%	With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 0 - 25℃; for 16h; Inert atmosphere;	19.1 Step 1:- Preparation of tert- butyl 3-((4-cyanophenyl)thio)pyrrolidine-l-carboxylate To the stirred solution of 4-mercaptobenzonitrile (0.2 g, 1.5 mmol) and tert- butyl 3- hydroxypyrrolidine-l-carboxylate (0.3 g, 1.5 mmol) in tetrahydrofuran (10 mL), triphenylphosphine (0.6 g, 2.2 mmol) followed by diethyl azodicarboxylate (0.35 mL, 2.2 mmol) were added under inert atmosphere at 0°C. The resulting reaction mixture was stirred at 25 °C under inert atmosphere for 16 h. Upon completion of the reaction, the reaction mixture was diluted with water (10 mL) and product was extracted twice by dichloromethane (40 mL). The dichlorome thane layer was dried over anhydrous sodium sulphate and evaporated under reduced pressure to obtain a crude compound. The crude compound was purified by flash column chromatography using 20% ethyl acetate in hexane as an eluent to obtain terf-butyl 3-((4-cyanophenyl)thio)pyrrolidine-l-carboxylate (0.17 g, 0.56 mmol, 38 % yield).

Reference： [1]Current Patent Assignee: PI INDUSTRIES LTD - WO2020/70610, 2020, A1 Location in patent: Page/Page column 119

15
[ 1312712-22-3 ]
[ 103057-44-9 ]

Yield	Reaction Conditions	Operation in experiment
76%	With dihydrogen peroxide; sodium hydroxide

Reference： [1]Oeschger, Raphael; Su, Bo; Yu, Isaac; Ehinger, Christian; Romero, Erik; He, Sam; Hartwig, John [Science, 2020, vol. 368, # 6492, p. 736 - 741]

16
[ 705280-65-5 ]
[ 103057-44-9 ]
dimethyl 2-bromo-1-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)-1H-imidazole-4,5-dicarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 40℃; for 1.0h;	DIAD (823 μL) was added to a solution of <strong>[705280-65-5]dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate</strong> (1.0 g), triphenylphosphine (1.10 g), and 1-(tert-butoxycarbonyl)-3-pyrrolidinol (800 mg) in THF (6.0 mL), followed by stirring at 40C for 1 hour. Water was added to the reaction mixture, and the reaction mixture was concentrated under reduced pressure, followed by purifying the obtained residue by column chromatography (hexane:ethyl acetate), thereby obtaining crude dimethyl 2-bromo-1-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)-1H-imidazole-4,5-dicarboxylate (1.88 g).
1.88 g	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 40℃; for 1.0h;	DIAD (823 pL) was added to a solution of dimethyl 2-bromo-lH- imidazole-4,5-dicarboxylate (1.0 g), triphenylphosphine (1.10 g), and 1 -(tert- butoxycarbonyl)-3-pyrrolidinol (800 mg) in THF (6.0 mL), followed by stirring at 40C for 1 hour. Water was added to the reaction mixture, and the reaction mixture was concentrated under reduced pressure, followed by purifying the obtained residue by column chromatography (hexane:ethyl acetate), thereby obtaining crude dimethyl 2-bromo-l-(l- (tert-butoxycarbonyl)pyrrolidin-3-yl)-lH-imidazole-4,5-dicarboxylate (1.88 g).
1.88 g	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 40℃; for 1.0h;	DIAD (823 pL) was added to a solution of dimethyl 2-bromo-lH- imidazole-4,5-dicarboxylate (1.0 g), triphenylphosphine (1.10 g), and 1 -(tert- butoxycarbonyl)-3-pyrrolidinol (800 mg) in THF (6.0 mL), followed by stirring at 40C for 1 hour. Water was added to the reaction mixture, and the reaction mixture was concentrated under reduced pressure, followed by purifying the obtained residue by column chromatography (hexane:ethyl acetate), thereby obtaining crude dimethyl 2-bromo-l-(l- (tert-butoxycarbonyl)pyrrolidin-3-yl)-lH-imidazole-4,5-dicarboxylate (1.88 g).

Reference： [1]Patent: EP3871673,2021,A1 .Location in patent: Paragraph 0385
[2]Patent: WO2021/215545,2021,A1 .Location in patent: Paragraph 00591
[3]Patent: WO2021/215545,2021,A1 .Location in patent: Paragraph 00591

17
[ 103057-44-9 ]
[ 89282-38-2 ]
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)oxy]pyrrolidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
98%	With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 5 - 20℃; for 16h; Inert atmosphere;	A.3 Step 3: To a solution of 5-bromo-3-methoxypyrazin-2-ol (1.00 g, 4.88 mmol), tert- butyl 3-hydroxypyrrolidine-1-carboxylate (0.90 g, 4.88 mmol) and triphenylphosphine (1.90 g, 7.32 mmol) in tetrahydrofuran (10 mL ) was added diisopropyl azodiformate (1.50 g, 7.32 mmol) at 5 °C under nitrogen atmosphere. The mixture was stirred at room temperature for 16 h. The reaction mixture was diluted with water and extracted with ethyl acetate. The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated under vacuum. The residue was purified by flash column chromatography with 0-50% ethyl acetate in petroleum ether to afford tert-butyl 3-[(5-bromo-3- methoxypyrazin-2-yl)oxy]pyrrolidine-1-carboxylate (1.80 g, 98%) as a yellow oil. MS m/z 374.2, 376.2 [M+1]+.

Reference： [1]Current Patent Assignee: NIDO BIOSCIENCES - WO2022/20342, 2022, A1 Location in patent: Page/Page column 40; 127-128

18
[ 103057-44-9 ]
[ 142189-88-6 ]
tert-butyl 3-(3-iodo-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
450 mg	With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 16h;

Reference： [1]Current Patent Assignee: BETTA PHARMACEUTICALS CO LTD - WO2022/37568, 2022, A1 Location in patent: Page/Page column 68; 69

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P321
P322
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
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P378
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ 103057-44-9 ] Synthesis Path-Downstream 1~18

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Alcohols

Amides

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Aliphatic Heterocycles

Pyrrolidines

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