91419-49-7|1-Boc-3-Carbamoylpiperidine| Ambeed

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Quality Control of [ 91419-49-7 ] Purity: 95% SDS Specification

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Product Details of [ 91419-49-7 ]

CAS No. :	91419-49-7
Formula :	C₁₁H₂₀N₂O₃
M.W :	228.29
SMILES Code :	C(=O)(OC(C)(C)C)N1CCCC(C1)C(N)=O
MDL No. :	MFCD06658365

Safety of [ 91419-49-7 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 91419-49-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	16
Num. arom. heavy atoms	0
Fraction Csp3	0.82
Num. rotatable bonds	4
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	64.31
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	72.63 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.19
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.48
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.74
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	0.62
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.26
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.86

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.29
Solubility	11.6 mg/ml ; 0.0508 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.57
Solubility	6.08 mg/ml ; 0.0266 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-0.87
Solubility	30.7 mg/ml ; 0.135 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-7.35 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.74

Application In Synthesis of [ 91419-49-7 ]

* 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 [ 91419-49-7 ]

[ 91419-49-7 ] Synthesis Path-Downstream 1~35

1
[ 91419-49-7 ]
[ 91419-53-3 ]

Yield	Reaction Conditions	Operation in experiment
100%	With pyridine; trichlorophosphate; at 0 - 20℃;	3(B) 3-Cyano-piperidine-1-carboxylic acid tert-butyl ester Phosphorus oxychloride (0.64 mL, 6.89 mmol) was added dropwise at 0 C. to a solution of <strong>[91419-49-7]3-carbamoyl-piperidine-1-carboxylic acid tert-butyl ester</strong> (1.58 g, 6.89 mmol) in pyridine (15 mL), under nitrogen atmosphere. After stirring overnight at room temperature, ethyl acetate was added and the solution was washed with 10% HCl (2 times). The phases were separated and the organics were dried over sodium sulphate and evaporated to dryness under reduced pressure. The title compound was used for the next step without further purification. Yield: quantitative; LCMS (RT): 4.48 min (Method A); MS (ES+) gave m/z: 211.1.
100%	With phosphorus pentoxide; In pyridine; at 0 - 20℃;	Phosphorus oxychloride (0.64 mL, 6.89 mmol) was added dropwise at 0C to a solution of S-carbamoyl-piperidine-l-carboxylic acid tert-butyl ester (1.58 g, 6.89 mmol) in pyridine (15 mL), under nitrogen atmosphere. After stirring overnight at room temperature, ethyl acetate was added and the solution was washed with 10% HCl (2 times). The phases were separated and the organics were dried over sodium sulphate and evaporated to dryness under reduced pressure. The title compound was used for the next step without further purification. Yield: quantitative; LCMS (RT): 4.48 min (Method A); MS (ES+) gave m/z: 211.1 (MH+).
87%	With triethylamine; trifluoroacetic anhydride; In dichloromethane; at 20℃; for 16h;	Tert-butyl 3-cyanopiperidine-l-carboxylate (3). To a solution of tert-butyl-3- carbamoyl piperidine-l-carboxylate 2 (1.0 g, 4 mmol) in anhydrous dichloromethane (20 mL), triethylamine (3.1 g, 31.0 mmol) was added followed by the dropwise addition of trifluoroaceticanhydride (4.1 g, 20.0 mmol). The resulting mixture was warmed to room temperature and stirred for 16 h. The reaction mixture was partitioned between dichloromethane (50 mL) and water (50 mL). The organic phase was washed with saturated bicarbonate solution (100 mL). The organic phase was dried over anhydrous sodium sulfate and concentrated under reduced pressure to yield 3 (800 mg, 87%) as a thick liquid. 1H NMR (400 MHz, CDC13) delta 1.49 (s, 9H), 1.77 (m, 2H), 1.97 (brs, 1H), 2.66 (m, 1H), 3.35-3.84 (brs, 4H),

53%

Step 3. Tert-butyl 3-cyanopiperidine-1-carboxylate; A 250-mL 3-necked round-bottomed flask was charged with a solution of [91419-49-7]tert-butyl 3-carbamoylpiperidine-1-carboxylate (5 g, 21.49 mmol, 1.00 equiv, 98%) in pyridine (50 mL). To this solution, POCl3 (5 g, 32.24 mmol, 1.50 equiv, 98%) was added drop wise at 0 C. and allowed to stir at 0 C. for 1 hour. The progress was monitored by TLC (EA:PE=1:1). The pyridine was removed by distillation. The mixture was diluted with H2O (40 mL) and pH was adjusted to 8 by addition of aqueous NaHCO3. Then, the resulting mixture was extracted with ethyl acetate (3×30 mL). Combined organic layers were dried over anhydrous sodium sulfate, filtered off and concentrated on a rotary evaporator. The crude was purified by distillation under reduced pressure (30 mm Hg) and the fractions collected at 40 C. to afford tert-butyl 3-cyanopiperidine-1-carboxylate as yellow oil (2.6 g, 53%).

References: [1]Patent: US2009/215822,2009,A1 .Location in patent: Page/Page column 11.
[2]Patent: WO2006/123257,2006,A2 .Location in patent: Page/Page column 34.
[3]Journal of the American Chemical Society,2018,vol. 140,p. 1627 - 1631.
[4]Tetrahedron,2002,vol. 58,p. 3561 - 3577.
[5]Patent: WO2014/149164,2014,A1 .Location in patent: Paragraph 00606.
[6]Patent: US8080566,2011,B1 .Location in patent: Page/Page column 38.
[7]European Journal of Medicinal Chemistry,1984,vol. 19,p. 181 - 186.
[8]Tetrahedron Letters,1997,vol. 38,p. 2099 - 2102.
[9]Journal of Medicinal Chemistry,2007,vol. 50,p. 2225 - 2239.
[10]Patent: WO2004/2483,2004,A1 .Location in patent: Page/Page column 23; 41.

2
[ 148672-74-6 ]
[ 91419-49-7 ]

References: [1]Synthetic Communications,1990,vol. 20,p. 1203 - 1208.

3
[ 71381-75-4 ]
[ 91419-49-7 ]

Yield	Reaction Conditions	Operation in experiment
100%		Triethylamine (0.96 mL, 6.89 mmol) and then ethyl chloroformate (0.69 mL, 7.23 mmol) were added dropwise at O0C to a solution of l-Boc-piperidine-3- carboxylic acid (1.58 g, 6.89 mmol) in chloroform (10 mL), under nitrogen atmosphere. After stirring 10 min at 0C, NH3 (gas) was bubbled into the solution for Ih. The reaction mixture was then stirred at room temperature for 3h, 5% NaHCO3 (aq) was added and the phases were separated. The organic layer was dried over sodium sulphate and evaporated under reduced pressure to afford the title compound, which was used for the next step without further purification.Yield: quantitative; LCMS (RT): 3.31 min (Method A); MS (ES+) gave m/z: 229.0 (MH+).
72%		Step 2. Tert-butyl 3-carbamoylpiperidine-1-carboxylate; A 1-L 3-necked round-bottomed flask was charged with a solution of 1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid (10 g, 42.79 mmol, 1.00 equiv, 98%), TEA (5.2 g, 50.46 mmol, 1.18 equiv, 98%) in THF (100 mL). To this mixture was added isobutyl carbonochloridate (6.8 g, 49.00 mmol, 1.15 equiv, 98%) drop wise at 10 C. The resulting solution was stirred for 15 minutes at 10 C. in a water/ice bath. Then, to the mixture was added NH3.H2O (25%, 60 mL) and allowed to stir for 10 minutes at 10 C. Then, it was treated with water (40 mL) to afford off-white solids after filtration. The solid was dried in an oven under reduced pressure affording tert-butyl 3-carbamoylpiperidine-1-carboxylate as white solid (7 g, 72%).
		tert-butyl 3-carbamoylpiperidine-l-carboxylate (2). To a solution of l-(tert- butoxycarbonyl) piperidine-3-carboxylic acid 1 (50.0 g, 218.0 mmol) in anhydrous dichloromethane (400 mL), triethylamine (44.1 g, 437 mmol) was added at 0 C followed by the addition of isobutylchloroformate (596.0 g, 437.0 mmol). The resulting mixture was stirred at room temperature for 1 hour. The reaction mixture was concentrated under reduced pressure. The residue obtained was cooled to 0 C followed by the addition of NH4OH. The solid observed was filtered, washed with water and dried to yield 2 (40.0 g, 80%) as a white solid. 1H NMR (400 MHz, CDCls) delta 1.47 (s, 9H), 1.63 (m, 1H), 1.85 (s, 2H), 2.36 (m, 1H), 3.07 (m, 1H), 3.29 (brs, 1H), 3.66 (brs, 1H), 3.85 (m, 1H), 5.5 (s, 1H), 6.1 (brs, 1H).

References: [1]Patent: WO2006/123257,2006,A2 .Location in patent: Page/Page column 34.
[2]Patent: US8080566,2011,B1 .Location in patent: Page/Page column 37-38.
[3]European Journal of Medicinal Chemistry,1984,vol. 19,p. 181 - 186.
[4]Journal of Medicinal Chemistry,2007,vol. 50,p. 2225 - 2239.
[5]Patent: WO2014/149164,2014,A1 .Location in patent: Paragraph 00605.
[6]Chemical Biology and Drug Design,2016,p. 54 - 65.

4
[ 4138-26-5 ]
[ 24424-99-5 ]
[ 91419-49-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	In chloroform; at 20℃;	To a solution of amine 15.1 (10.7 g, 83.6 mmol) in CHC13 (150 mL) was added (Boc)20 (19 g, 87 mmol). The mixture was stirred at RT overnight. The reaction mixture was concentrated in vacuo to give a white solid, which was recrystallized with hexane to afford compound 15.2 (17g, 95percent yield).
79%		To a stirred solution of piperidine-3-carboxylic acid amide (1.28 g, 10 mmol) in methanol (50 ml) triethylamine (1.4 ml, 10 mmol) was added and the mixture was cooled to 0-5 0C. A solution of di-tert-butyl dicarbonate (2.4 g, 11 mmol) in methanol (30 ml) was added and the reaction mixture was kept at room temperature overnight. The mixture was EPO <DP n="38"/>concentrated in vacuo, then the residue was suspended in 5percent sodium hydrogencarbonate solution (30 ml), filtered and washed with water to yield 1.8 g (79 percent) of the title compound. Melting point: 174-175 °C

References: [1]Patent: WO2011/29046,2011,A1 .Location in patent: Page/Page column 112; 113.
[2]Patent: WO2007/39781,2007,A2 .Location in patent: Page/Page column 35-36.
[3]Bioorganic and Medicinal Chemistry,2008,vol. 16,p. 1431 - 1443.
[4]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2325 - 2330.
[5]Patent: WO2004/2483,2004,A1 .Location in patent: Page/Page column 23; 41.

5
[ 91419-49-7 ]
[ 274682-80-3 ]

Yield	Reaction Conditions	Operation in experiment
80%	With tetraphosphorus decasulfide; sodium carbonate; In tetrahydrofuran; at 20℃; for 1.5h;Inert atmosphere;	To a flask under nitrogen was added P4Si0 (4.4 g, 1 mmol), THF (100 mL) and Na2C03 (1.06 g, 1 mmol). The mixture was vigorously stirred for 15 min after which time a solution of compound 15.2 (2.28 g, 1 mmol) in THF (200 mL) was added. The resulting mixture was stirred at RT for 1.5 h and then diluted with 10% Na3PC>4 (100 mL) and extracted with EtOAc (2 x 200 mL). The combined organic phases were washed with water, brine, dried (MgSC^), filtrated and concentrated in vacuo to afford compound 15.3 as a white solid (1.90 g, 80%).
	With Lawessons reagent; In toluene; at 62℃; for 4h;	tert-Butyl 3-carbamothioyIpiperidine-l-carboxylate (92):Amide 91 (2.0 g, 8.76 mmol) and Lawesson's reagent (1.79 g, 4.42 mmol) were stirred in toluene (45 niL) and the mixture heated to 62 C for 4 hours. The mixture was treated with 5 g of silica gel and 15 mL of methanol, and evaporated to dryness. The solid residue was chromatographed over 30 g of silica gel, eluting with CH2Cl2IMeOH (96:4). The product was chromatographed again, eluting with CH2CbMeOH (97:3) and dried to 1.33 g of 92 as a white foam. MS (ESI) m/z 283 [M+K]+. 1H NMR (CDCl3) delta 1.30-1.50 (m, 10 H), 1.55-1.65 (bs, IH), 1.9-2.0 (m, IH), 2.0-2.2 (m, IH), 2.60-2.75 (bs, IH), 3.0-3.2 (bs, IH), 3.3-3.45 (bs, IH), 3.6-3.95 (m, 2H), 7.43 (bs, 2H).
	With Lawessons reagent; In toluene; at 62℃; for 4h;	tert-Butyl 3-carbamothioylpiperidine-l-carboxylate (9AA):Amide 8AA (2.0 g, 8.76 mmol) and Lawesson's reagent (1.79 g, 4.42 mmol) were stirred in toluene (45 mL) and the mixture heated to 62 C for 4 hours. The mixture was treated with 5 g of silica gel and 15 mL of methanol, and evaporated to dryness. The solid residue was chromatographed over 30 g of silica gel, eluting with CH2Cl2:MeOH (96:4). The product was chromatographed again, eluting with CH2Cl2:MeOH (97:3) and dried to 1.33 g of 2 as a white foam. MS (ESI) m/z 283 [M+K]+. NMR (CDC13) delta 1 .30-1.50 (m, 10 H), 1.55-1.65 (bs, 1H), 1.9-2.0 (m, 1H), 2.0-2.2 (m, 1H), 2.60-2.75 (bs, 1H), 3.0-3.2 (bs, 1H), 3.3-3.45 (bs, 1H), 3.6-3.95 (m, 2H), 7.43 (bs, 2H).

With Lawessons reagent; In toluene; at 62℃; for 4h;

Amide 8AA (2.0 g, 8.7 mmol) and Lawessoa's reagent (1 .79 g, 4.42 mmol) were stirred -in toluene (45 ml) and the mixture heated to 62 C for 4 hours. The mixture was treated with 5 g of silica gel and 15 mL of methanol, and e v aporated to dryness. The .solid residue, was The product was cbromatographed again, elating with?¾¾:Muepsilon (97:3) and dried to 1.33 g of 2 as a white foam. MS (ESI) m z 283 M-f l NMR (CDC¾) delta 1.30-1.50 (m, 10 II). 1.55-1.65 (bs, 1H), 1.9-2.0 ( , I B), 2.0-2.2 (m, IH), 2.60-2.75 (bs, IH), 3.0-3.2 (bs, ,1 H), 3.3-3.45 (bs, 1 H), 3.6- 3.95 (m, 2H), 7.43 (bs/2H).

References: [1]Patent: WO2011/29046,2011,A1 .Location in patent: Page/Page column 113.
[2]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2325 - 2330.
[3]Patent: WO2010/102218,2010,A1 .Location in patent: Page/Page column 123.
[4]Patent: WO2011/85406,2011,A1 .Location in patent: Page/Page column 129.
[5]Patent: WO2012/33956,2012,A1 .Location in patent: Page/Page column 151.

6
[ 91419-49-7 ]
[ 479080-28-9 ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2225 - 2239.

7
[ 91419-49-7 ]
2-(1-tert-butoxycarbonyl-piperidin-3-yl)-5,6-dihydroxy-pyrimidine-4-carboxylic acid methyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2225 - 2239.

8
[ 91419-49-7 ]
2-[(1-tert-butoxycarbonyl-piperidine-3-carboximidoyl)-aminooxy]-but-2-enedioic acid dimethyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2225 - 2239.

9
[ 91419-49-7 ]
5,6-dihydroxy-2-piperidin-3-yl-pyrimidine-4-carboxylic acid 4-fluoro-benzylamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2225 - 2239.

10
[ 91419-49-7 ]
[ 940868-22-4 ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2225 - 2239.

11
[ 91419-49-7 ]
[ 162167-97-7 ]

References: [1]Bioorganic and Medicinal Chemistry,2008,vol. 16,p. 1431 - 1443.
[2]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2325 - 2330.

12
[ 91419-49-7 ]
3-[(4-cyano-benzoylamino)-methyl]-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2325 - 2330.

13
[ 91419-49-7 ]
3-[(4-carbamimidoyl-benzoylamino)-methyl]-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2325 - 2330.

14
[ 91419-49-7 ]
3-[4-(N-hydroxycarbamimidoyl)-benzoylamino]-methyl}-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2325 - 2330.

15
[ 91419-49-7 ]
4-carbamimidoyl-N-piperidin-3-ylmethyl-benzamide; compound with GENERIC INORGANIC NEUTRAL COMPONENT [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2325 - 2330.

16
[ 91419-49-7 ]
3-[(4-carbamimidoyl-benzoylamino)-methyl]-piperidine-1-carboxylic acid (3,3-diphenyl-propyl)-amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2325 - 2330.

17
[ 91419-49-7 ]
[ 91419-64-6 ]

References: [1]European Journal of Medicinal Chemistry,1984,vol. 19,p. 181 - 186.

18
[ 91419-49-7 ]
[ 91419-61-3 ]

References: [1]European Journal of Medicinal Chemistry,1984,vol. 19,p. 181 - 186.

19
C₁₄H₂₃NO₆ [ No CAS ]
[ 91419-49-7 ]

Yield	Reaction Conditions	Operation in experiment
100%	With ammonia; In chloroform; at 0 - 20℃; for 4h;	3(A) 3-Carbamoyl-piperidine-1-carboxylic acid tert-butyl ester Triethylamine (0.96 mL, 6.89 mmol) and then ethyl chloroformate (0.69 mL, 7.23 mmol) were added dropwise at 0 C. to a solution of 1-Boc-piperidine-3-carboxylic acid (1.58 g, 6.89 mmol) in chloroform (10 mL), under nitrogen atmosphere. After stirring 10 min at 0 C., NH3 (gas) was bubbled into the solution for 1 h. The reaction mixture was then stirred at room temperature for 3 h, 5% NaHCO3 (aq) was added and the phases were separated. The organic layer was dried over sodium sulphate and evaporated under reduced pressure to afford the title compound, which was used for the next step without further purification. Yield: quantitative; LCMS (RT): 3.31 min (Method A); MS (ES+) gave m/z: 229.0.

References: [1]Patent: US2009/215822,2009,A1 .Location in patent: Page/Page column 11.

20
[ 91419-49-7 ]
[ 1271802-37-9 ]