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Chemical Structure| 114214-69-6
Chemical Structure| 114214-69-6
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Product Details of [ 114214-69-6 ]

CAS No. :114214-69-6 MDL No. :MFCD02179040
Formula : C10H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HKIGXXRMJFUUKV-UHFFFAOYSA-N
M.W : 201.26 Pubchem ID :5237175
Synonyms :

Calculated chemistry of [ 114214-69-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.75
TPSA : 49.77 Ų

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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 9.19 mg/ml ; 0.0457 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 7.19 mg/ml ; 0.0357 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.83
Solubility : 29.8 mg/ml ; 0.148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 114214-69-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P273-P301+P310-P391-P405 UN#:2811
Hazard Statements:H301-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 114214-69-6 ]

* 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.

  • Upstream synthesis route of [ 114214-69-6 ]
  • Downstream synthetic route of [ 114214-69-6 ]

[ 114214-69-6 ] Synthesis Path-Upstream   1~17

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Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 38, p. 14306 - 14312
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  • [ 138108-72-2 ]
  • [ 199174-24-8 ]
YieldReaction ConditionsOperation in experiment
73% Resolution of racemate Racemic l-t-butoxycarbonylpyrrolidine-3-methanol (15 g,74.53 mmol) was chromatographed on a chiral column[ChiralPak AD 8 X 25 cm; 2.5percent of (6percent MeOH/94percent EtOH); 400mL/min; UV: 210 nm] to give l-t-butoxycarbonylpyrrolidine-3-methanol:Isomer I (Rt: 8.81 min, ChiralPak AD 4.6 X 250 mm; 1.0mL/min; UV: 210 nm) (6.35 g, 42percent, 94percent ee) andIsomer II (Rt: 9.68 min)' (6.43 g, 43percent, 90percent ee) .Isomer I: FIA-MS, m/e: 202.2 (rrH-1) .Isomer II: FIA-MS, m/e: 202.2 (m+1).
Reference: [1] Patent: WO2004/108677, 2004, A1, . Location in patent: Page 138
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  • [ 138108-72-2 ]
  • [ 199174-24-8 ]
YieldReaction ConditionsOperation in experiment
73% Resolution of racemate Racemic l-t-butoxycarbonylpyrrolidine-3-methanol (15 g,74.53 mmol) was chromatographed on a chiral column[ChiralPak AD 8 X 25 cm; 2.5percent of (6percent MeOH/94percent EtOH); 400mL/min; UV: 210 nm] to give l-t-butoxycarbonylpyrrolidine-3-methanol:Isomer I (Rt: 8.81 min, ChiralPak AD 4.6 X 250 mm; 1.0mL/min; UV: 210 nm) (6.35 g, 42percent, 94percent ee) andIsomer II (Rt: 9.68 min)' (6.43 g, 43percent, 90percent ee) .Isomer I: FIA-MS, m/e: 202.2 (rrH-1) .Isomer II: FIA-MS, m/e: 202.2 (m+1).
Reference: [1] Patent: WO2004/108677, 2004, A1, . Location in patent: Page 138
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YieldReaction ConditionsOperation in experiment
95% With triethylamine In dichloromethane at 20℃; for 5 h; Large scale 900 g of pyrrolidine-3-methanol was dissolved in 4.5 L of dichloromethane,900 g of di-tert-butyl dicarbonate and 1.8 kg of triethylamine were added in portions,Room temperature reaction for about 5 hours,Add water quenching reaction,The N-Boc-pyrrolidine-3-methanol was treated in a conventional manner,Yield 95percent.
51% for 14 h; To a solution of pyrrolidin-3-ylmethanol (597mg, 5.90 mmol) in THF (12 mL, 0.5M) was added di-tert-butyl dicarbonate (1.352 g, 6.20 mmol) and the mixturewas stirred for 14 h and subsequently concentrated in vacuo to provide the crude product that was purified bysilica gel chromatography to provide S1d (610 mg, 3.03 mmol, 51percent yield)
Reference: [1] Patent: CN106588738, 2017, A, . Location in patent: Paragraph 0035; 0037; 0040; 0045
[2] Synlett, 2017, vol. 28, # 4, p. 425 - 428
[3] Bioorganic and medicinal chemistry letters, 2002, vol. 12, # 13, p. 1785 - 1789
[4] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 21, p. 3235 - 3238
[5] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 1151 - 1175
[6] Patent: EP500835, 1996, B1,
[7] Patent: US6562811, 2003, B1,
[8] Patent: US4997943, 1991, A,
[9] Patent: US2004/147502, 2004, A1, . Location in patent: Page/Page column 36-37
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YieldReaction ConditionsOperation in experiment
88%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at -40 - 0℃;
Stage #2: With sodium hydroxide In water at 20℃; for 0.5 h;
A suspension of LiAlH4 (0.759 g, 20 mmol)in anhydrous THF (20 mL) was added dropwise to a solution of 1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylicacid (2.013 g, 10 mmol) in anhydrous THF (200 mL) under stirring for 0.5 h at-40 °C. The reaction mixture was stirred until the temperature was warmed to 0°C, and then it was treated with 0.5 mL of H2O to decompose unreactedLiAlH4. Then, a further 0.5 mL of H2O was added to thereaction mixture followed by 1 N aqueous NaOH (20 mL). The resulting mixturewas stirred for 30 min at room temperature and filtered through a pad ofcelite. The celite was washed with THF, and the washes were combined and thenconcentrated in vacuo. The concentrated mixture was poured into H2Oand extracted with DCM. The organic layer was separated, washed with brine,dried with anhydrous Na2SO4, filtered, and concentratedin vacuo. The resultant crude material was purified by column chromatography onsilica gel to give tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylateas white solid (1.77 g, 88 percent). 1H NMR (400 MHz, CDCl3) δ 3.60(br, 2 H), 3.48-3.46 (m, 2 H), 3.42-3.41 (m, 1 H), 3.10 (br, 1 H), 2.40-2.38(m, 1 H), 1.96 (br, 1 H), 1.88 (br, 1 H), 1.66-1.60 (m, 1 H),1.45 (s, 9 H).
1.02 g With dimethylsulfide borane complex In tetrahydrofuran at 20℃; Inert atmosphere To an ice cooled solution of 1-Boc-pyrrolidine-3-carboxylic acid (1 g, 4.64 mmol) in dry tetrahydrofuran (6 ml) Borane-methyl sulfide complex (2M in tetrahydrofuran) (3.48 ml, 6.96 mmol) was added dropwise the under N2 atmosphere The reaction mixture was stirred overnight at room temperature. NaHCO3 sat. sol. (20 ml) was added and the resulting mixture was stirred for 30 min. The mixture was extracted with ethylacetate (3×20 ml). Collected organics after solvent evaporation afforded the title compound (D39) (1.02 g)
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 126, p. 1107 - 1117
[2] Patent: WO2012/76063, 2012, A1, . Location in patent: Page/Page column 54
[3] Patent: US2013/261100, 2013, A1, . Location in patent: Paragraph 0387-0388
[4] Patent: US2016/200730, 2016, A1, . Location in patent: Paragraph 0405; 0406
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YieldReaction ConditionsOperation in experiment
94% With sodium tetrahydroborate In tetrahydrofuran; methanol at 0℃; for 42.5 h; To a solution of pyrrolidine-1, 3-dicarboxylic acid1-tert-butyl ester 3-ethyl ester (10.4 g, 42.9 mmol) in tetrahydrofuran(50 mL) and methanol (50mL) at 0 C was added sodium borohydride (NaBH4) (3.25 g, 86 mmol) in portions over 30 minutes. After 18 hours, more NaBH4 (3.25 g, 86 mmol) was added. After a further 24 hours, the reaction mixture was diluted with ethyl acetate, quenched with saturated aqueousNa2C03 and stirred for 15 minutes. The layers were separated, the aqueous layer extracted with ethyl acetate, and then the combined organic layers washed twice with water, once with brine, dried(Na2SO4) and concentrated under reduced pressure. The crude product was purified by column <Desc/Clms Page number 131>chromatography (CH2C12 toCH2Cl2 : MeOH 95:5, to 9:1) to give the title compound (8.09 g, 94percentyield). 1H NMRa (CDCl3) 3.25-3. 69 (m, 5H), 3.11 (m, 1H), 2.40 (m, 1H), 1.97 (m, 1H), 1.67 (m,1H), 1. 46 (s, 9H).
94% With sodium tetrahydroborate In tetrahydrofuran; methanol at 0℃; for 42.5 h; To a solution of pyrrolidine-1, 3-dicarboxylic acid1-tert-butyl ester 3-ethyl ester (10.4 g, 42.9 mmol) in tetrahydrofuran (50 mL) and methanol (50mL) at 0 C was added sodium borohydride(NaBH4) (3.25 g, 86 mmol) in portions over 30 minutes. After 18 hours, more NaBH4 (3.25 g, 86 mmol) was added. After a further 24 hours, the reaction mixture was diluted with ethyl acetate, quenched with saturated aqueousNa2CO3 and stirred for 15 minutes. The layers were separated, the aqueous layer extracted with ethyl acetate, and then the combined organic layers washed twice with water, once with brine, dried(Na2S04) and concentrated under reduced pressure. The crude product was purified by column <Desc/Clms Page number 159>chromatography(CH2Cl2 toCH2Cl2 : MeOH 95: 5 to 9: 1) to give the title compound (8.09 g, 94percentyield). 1H NMREI (CDC13) 3.25-3. 69 (m,5H), 3.11 (m, 1H), 2.40 (m, 1H), 1.97 (m, 1H), 1.67 (m,1H), 1.46 (s,9H).
Reference: [1] Patent: WO2005/49602, 2005, A1, . Location in patent: Page/Page column 89; 90; 130; 131
[2] Patent: WO2005/49605, 2005, A1, . Location in patent: Page/Page column 117; 118; 158; 159
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YieldReaction ConditionsOperation in experiment
66% With sodium tetrahydroborate In methanol at 20℃; for 1 h; 3-Formyl-pyrrolidine-1-carboxylic acid tert-butyl ester (3 g, 15.0 mmol) was taken in methanol (50 mL) and sodium borohydride (0.8 g, 22.5 mmol) was added in portions at room temperature and stirred for 1 h. The reaction mixture was concentrated under reduced pressure and the resulting residue was purified by column chromatography (pet ether/ethyl acetate 20percent) to provide the titled compound (66percent, 2 g, colorless liquid). 1H NMR (DMSO-d6): δ 4.63-4.64 (m, 1H), 3.20-3.37 (m, 4H), 2.92-3.18 (m, 2H), 2.19-2.50 (m, 1H), 1.50-1.98 (m, 2H), 1.38 (s, 9H).
3.9 g With methanol; sodium tetrahydroborate In tetrahydrofuran at 0℃; The synthesis started with preparing amine 2-5. To a solution of scheme 34 compound 2-1 ( 4 g, 0.02 mol) in THF/MeOH (16 mL/16 mL) at 0 °C was added NaBH4 (2.56 g, 0.08 mol) in several portions. After the addition, the reaction mixture was diluted with EA, quenched with sat Na2C03 and stirred for 15 min. The aqueous layers was extracted with EA (30 mL), dried over Na2S04, concentrated to give a crude residue (3.9 g ,97.7 percent) which was used in the next step immediately without further purification.
Reference: [1] Patent: WO2015/130905, 2015, A1, . Location in patent: Paragraph 00173
[2] Patent: WO2014/52365, 2014, A1, . Location in patent: Page/Page column 239-241
  • 8
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Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 1, p. 94 - 104
[2] Patent: US2003/229226, 2003, A1, . Location in patent: Page 15
[3] Patent: CN105924379, 2016, A, . Location in patent: Paragraph 0021; 0022; 0028
  • 9
  • [ 201230-82-2 ]
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Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 38, p. 14306 - 14312
  • 10
  • [ 5731-17-9 ]
  • [ 114214-69-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 1151 - 1175
[2] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 21, p. 3235 - 3238
  • 11
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Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 1151 - 1175
  • 12
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Reference: [1] Patent: CN106588738, 2017, A,
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Reference: [1] Patent: CN106588738, 2017, A,
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Reference: [1] Patent: CN105924379, 2016, A,
  • 15
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  • [ 59379-02-1 ]
YieldReaction ConditionsOperation in experiment
93% With manganese(IV) oxide In dimethyl sulfoxide at 20℃; for 24 h; 1 kg of N-Boc-pyrrolidine-3-methanol was dissolved in 5 liters of DMSO,Room temperature by adding manganese dioxide 2.14kg,Room temperature reaction for about 24 hours,Reaction is completed,filter,Spin dry solvent,N-Boc-pyrrolidine-3-carbaldehyde (920 g) was distilled off under reduced pressure,Yield 93percent.
87%
Stage #1: With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -78℃; for 0.166667 h;
Stage #2: at -78℃; for 0.75 h;
Stage #3: With triethylamine In dichloromethane at -78 - 20℃; for 2 h;
To a solution of oxalyl chloride (3.86 mL, 44.2 mmol) in CH2C12 (80mL) at-78 C under N2 was added a solution of dimethyl sulfoxide (6.28 mL, 88.5 mmol) inCH2Cl2 (20 mL). After 10 minutes, a solution of 3-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester (8.09 g, 40.2 mmol) inCH2Cl2 (30 mL) was added over 15 minutes. After a further 30 minutes, triethylamine (28. 0 mL, 201 mmol) was added, and the reaction mixture was stirred for 1 hour at-78 C then 1 hour at room temperature. The reaction mixture was washed twice with water then with brine, dried (Na2SO4) and concentrated under reduced pressure. The crude product was purified by column chromatography (hexanes: ethyl acetate 9: 1 to 1: 1) to give the titlecompound (6. 98 g,87percent). lH NMRa (CDCl3) 9.69 (d, J 1.7 Hz, 1H), 3.26-3. 80 (m, 4H), 3.03 (m, 1H), 2.02-2. 29 (m, 2H), 1.46 (s, 9H).
87%
Stage #1: With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -78℃; for 0.166667 h;
Stage #2: at -78℃; for 0.75 h;
Stage #3: With triethylamine In dichloromethane at -78 - 20℃; for 2 h;
To a solution of oxalyl chloride (3.86mL, 44.2 mmol) inCH2Cl2(80mL)at-78 C under N2 was added a solution of dimethyl sulfoxide (6.28mL, 88. 5 mmol) in CH2C12 (20 mL). After 10 minutes, a solution of 3-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester (8.09 g, 40.2 mmol) inCH2C12 (30mL) was added over 15 minutes. After a further 30 minutes, triethylamine (28.0mL, 201 mmol) was added, and the reaction mixture was stirred for 1 hour at-78 C then 1 hour at room temperature. The reaction mixture was washed twice with water then with brine, dried(Na2S04) and concentrated under reduced pressure. The crude product was purified by column chromatography (hexanes: ethyl acetate 9: 1 to 1: 1) to give the titlecompound (6.98 g,87percent). 1H NMR No.(CDCl3) 9.69 (d, J 1.7 Hz, 1H), 3.26-3. 80 (m, 4H), 3.03 (m, 1H), 2.02-2. 29 (m,2H), 1.46 (s, 9H).
37% With Dess-Martin periodane In dichloromethane; water for 1 h; General procedure: To a solution of alcohol in CH2Cl2 (0.17M) was added Dess-Martin Periodinane (1.5 equiv) at rt. To the stirred suspension wasthen slowly added H2O (1.1 equiv) using an automatic pipette after which the suspension turned completely white. Stirring wascontinued for 1 h followed by the addition of Et2O (0.02M w.r.t. the alcohol) and the resulting suspension was gentlyconcentrated in vacuo to a few mL after which Et2O was added. The ethereal solution was washed with a 1:1 mixture of sat. aq.NaHCO3 and 10percent Na2S2O3 until the phases became clear. The aqueous phase was back-extracted with Et2O and the combinedethereal phases were dried over MgSO4, filtered and concentrated in vacuo to provide the crude aldehyde that was purified bysilica gel chromatography to provide 1a-h.

Reference: [1] Patent: CN106588738, 2017, A, . Location in patent: Paragraph 0036; 0041; 0042; 0046; 0047; 0048
[2] Patent: WO2005/49602, 2005, A1, . Location in patent: Page/Page column 89; 90; 131
[3] Patent: WO2005/49605, 2005, A1, . Location in patent: Page/Page column 117; 118; 159
[4] Synlett, 2017, vol. 28, # 4, p. 425 - 428
[5] Bioorganic and medicinal chemistry letters, 2002, vol. 12, # 13, p. 1785 - 1789
[6] Patent: WO2006/67401, 2006, A1, . Location in patent: Page/Page column 215
[7] Patent: WO2004/5255, 2004, A1, . Location in patent: Page 48
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YieldReaction ConditionsOperation in experiment
55% With carbon tetrabromide; triphenylphosphine In dichloromethane at 20℃; for 18 h; To a solution of 1 ,1 -dimethylethyl 3-(hydroxymethyl)-1 - pyrrolidinecarboxylate (0.56 g, 2.8 mmol) with carbon tetrabromide (1.39 g, 4.2 mmol) in methylene chloride (10 ml_) was added drop wise a solution of triphenyl phosphine (0.73 g, 2.8 mmol in 5 mL of methylene chloride). Upon completion the mixture was stirred 18 h at room temperature. The solvent was removed at reduced pressure and the residue stirred in 10percent ethyl acetate 90percent hexane. The <n="54"/>mixture was filtered and the resulting solution chromatographed on silica eluting with a gradient of 0 - 25percent EtOAc in hexane to afford the desired compound (0.41 g, 55percent). MS (ES+) m/z 264 (M+H)+.
55% With carbon tetrabromide; triphenylphosphine In dichloromethane at 20℃; for 18 h; To a solution of 1 ,1-dimethylethyl 3-(hydroxymethyl)-1-pyrrolidinecarboxylate (0.56 g, 2.8 mmol) with carbon tetrabromide (1.39 g, 4.2 mmol) in methylene chloride (10 ml.) was added drop wise a solution of triphenyl phosphine (0.73 g, 2.8 mmol in 5 ml. of methylene chloride). Upon completion the mixture was stirred 18 h at room temperature. The solvent was removed at reduced pressure and the residue stirred in 10percent ethyl acetate 90percent hexane. The mixture was filtered and the resulting solution chromatographed on silica eluting with a gradient of 0 - 25percent EtOAc in hexane to afford the desired compound (0.41 g, 55percent). MS (ES+) m/z 264 (M+H)+.
Reference: [1] Patent: WO2007/58850, 2007, A2, . Location in patent: Page/Page column 52-53
[2] Journal of Medicinal Chemistry, 2008, vol. 51, # 18, p. 5663 - 5679
[3] Patent: WO2008/121685, 2008, A1, . Location in patent: Page/Page column 46
[4] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 1151 - 1175
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Reference: [1] Patent: US2018/346438, 2018, A1,
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