140645-23-4|(R)-1-Boc-3-(Aminomethyl)piperidine| Ambeed

CAS No. :	140645-23-4
Formula :	C₁₁H₂₂N₂O₂
M.W :	214.30
SMILES Code :	NC[C@@H]1CN(C(OC(C)(C)C)=O)CCC1
MDL No. :	MFCD03839876
InChI Key :	WPWXYQIMXTUMJB-SECBINFHSA-N
Pubchem ID :	1502023

Safety of [ 140645-23-4 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P280-P305+P351+P338

Computational Chemistry of [ 140645-23-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	15
Num. arom. heavy atoms	0
Fraction Csp3	0.91
Num. rotatable bonds	4
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	64.11
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	55.56 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.71
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	0.92
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.21
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.	1.15
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	0.69
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.34

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.48
Solubility	7.03 mg/ml ; 0.0328 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.	-1.67
Solubility	4.55 mg/ml ; 0.0212 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	-1.33
Solubility	10.1 mg/ml ; 0.0471 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	Yes
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.	-6.95 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)	2.7

Application In Synthesis of [ 140645-23-4 ]

* 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 [ 140645-23-4 ]

[ 140645-23-4 ] Synthesis Path-Downstream 1~55

1
[ 501-53-1 ]
[ 140645-23-4 ]
[ 879275-35-1 ]

Yield	Reaction Conditions	Operation in experiment
74%	With triethylamine; In dichloromethane; at 0 - 20℃; for 16h;	(R)-tert-Butyl 3-(aminomethyl)piperidine-l-carboxylate (1.00 g, 4.67 mmol) wasdissolved in 14 mL anhydrous CH2CI2 under an N2 atmosphere and cooled to 0 C. Triethylamine (1.30 mL, 945 mg, 9.34 mmol) was added followed by the dropwise addition of benzyl chloroformate (0.99 mL, 1.20 g, 7.00 mmol). After 16 h, the reaction was complete. The mixture was partitioned between H2O and CH2CI2, and separated, and the aqueous layer was extracted twice with CH2CI2. The organic layers were combined, dried over Na2S04, filtered, and concentrated to a light yellow oil. Purification via silica gel chromatography using 97% CH2Cl2/3% MeOH gave, benzyl ((i?)-l-(tert-butoxycarbonyl)piperidin-3-yl)methylcarbamate as a clear colorless oil (1.2 g, 74%). LC/MS: m/z 349.5 (M+H)+ at 3.21 min (10%-99% CH3CN (0.035% TFA)/H20 (0.05% TFA)).

References: [1]Patent: WO2006/28904,2006,A1 .Location in patent: Page/Page column 257.
[2]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901.

2
[ 140645-22-3 ]
[ 140645-23-4 ]

Yield	Reaction Conditions	Operation in experiment
	With 5%-palladium/activated carbon; hydrogen; In methanol; at 20℃; for 9h;	(R)-tert-butyl3-(aminomethyl)piperidine-1 -carboxylate._(S)-tert-butyl 3-(azidomethyl)piperidine- 1 -carboxylate (5.38 g, 22.40 mmol) was dissolved in MeOH (50 ml), and then Pd/C (5% mol) was added, followed by stirring at room temperature under H2 (gas) for 9 hours. After the completion of the reaction, the reaction mixture was filtered through celite, followed by filtration and concentration under reduced pressure, and then the next reaction was advanced without purification.10238] ?H-NMR (300 MHz, CDC13) oe 4.02-3.73 (m, 2H),2.94-2.73 (m, 1H), 2.72-2.33 (m, 3H), 1.90-1.02 (m, 5H),1.44 (s, 9H)
	With palladium on activated charcoal; hydrogen; In methanol; at 20℃; for 9h;	[0368] (S) -tert-butyl 3- (azidomethyl) piperidine-1-carboxylate (5.38 g, 22.40 mmol) was dissolved in MeOH (50 ml) Pd / C (5% mol) And the mixture was stirred under H2 (gas) at room temperature for 9 hours. After completion of the reaction, after the Celite filter, Filtered, concentrated under reduced pressure, and the following reaction was carried out without purification
	With hydrogenchloride; sodium hydroxide; triphenylphosphine; In hydrous tetrahydrofuran;	(Step 6) Synthesis of (3R)-3-aminomethyl-1-(tert-butoxycarbonyl)-piperidine To a solution of 600 mg of (3S)-3-azidomethyl-1-(tert-butoxycarbonyl)piperidine in 12.5 ml of 20% hydrous tetrahydrofuran, 622 mg of triphenylphosphine was added at room temperature, followed by 45 minutes' refluxing under heating. The reaction liquid was rendered acidic by addition of 0.5 N hydrochloric acid, and successively washed with chloroform and ethyl acetate. Then 4N aqueous sodium hydroxide solution was added to the aqueous layer to render the latter basic, followed by extraction with chloroform and drying over anhydrous sodium sulfate. Distilling the solvent off under reduced pressure, 497 mg of the title compound was obtained.

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901.
[2]Patent: US2015/259350,2015,A1 .Location in patent: Paragraph 0237; 0238.
[3]Patent: KR101745741,2017,B1 .Location in patent: Paragraph 0354; 0368.
[4]Patent: EP1213281,2002,A1 .

3
[ 140645-23-4 ]
[ 1027081-19-1 ]
3-[6-(3,3,3-triphenyl-propionylamino)-hexanoylamino]-methyl}-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

4
[ 140645-23-4 ]
[ 323183-39-7 ]
[ 323183-40-0 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

5
[ 140645-23-4 ]
[ 1026164-31-7 ]
3-({4-[2-(3,3,3-triphenyl-propionylamino)-acetylamino]-butyrylamino}-methyl)-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

6
[ 140645-23-4 ]
[ 1026540-52-2 ]
3-({3-[3-(3,3,3-triphenyl-propionylamino)-propionylamino]-propionylamino}-methyl)-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

7
[ 140645-23-4 ]
[(S)-1-(3,3,3-Triphenyl-propionyl)-pyrrolidine-2-carbonyl]-amino}-acetic acid [ No CAS ]
[ 1028280-87-6 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

8
[ 140645-23-4 ]
[ 1027035-65-9 ]
[ 1026269-96-4 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

9
[ 140645-23-4 ]
[ 1027186-35-1 ]
[ 1026352-31-7 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

10
[ 140645-23-4 ]
[ 323183-73-9 ]
(R)-3-[({(R)-1-[(S)-1-(3,3,3-Triphenyl-propionyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonyl}-amino)-methyl]-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

11
[ 140645-23-4 ]
[ 323183-79-5 ]
[ 323183-51-3 ]

References: [1]Bioorganic and medicinal chemistry letters,2003,vol. 13,p. 57 - 60.
[2]Journal of Medicinal Chemistry,2006,vol. 49,p. 5653 - 5663.

12
[ 140645-23-4 ]
[ 382637-78-7 ]
[ 847831-93-0 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 787 - 791.

13
[ 140645-23-4 ]
[ 675122-49-3 ]
[ 847831-95-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 787 - 791.

14
[ 364356-34-3 ]
[ 140645-23-4 ]
3-([2-(methyl-phenyl-amino)-thiazole-4-carbonyl]-amino}-methyl)-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Chemical and Pharmaceutical Bulletin,2005,vol. 53,p. 437 - 440.

15
[ 140645-23-4 ]
[ 175203-34-6 ]
3-([2-(2,3-dihydro-benzo[1,4]dioxin-2-yl)-thiazole-4-carbonyl]-amino}-methyl)-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Chemical and Pharmaceutical Bulletin,2005,vol. 53,p. 437 - 440.

16
[ 404835-95-6 ]
[ 140645-23-4 ]
tert-butyl (S)-3-[6-bromo-2-(2-methylphenyl)-4-oxoquinazolin-3(4H)-yl]methyl}piperidine-1-carboxylate [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 5202 - 5216.

17
[ 761458-01-9 ]
[ 140645-23-4 ]
[ 875269-86-6 ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 5202 - 5216.

18
[ 950908-66-4 ]
[ 140645-23-4 ]
tert-butyl (S)-3-[6-(4-chlorophenyl)-2-(2-methylphenyl)-4-oxoquinazolin-3(4H)-yl]methyl}piperidine-1-carboxylate [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 5202 - 5216.

19
[ 4692-98-2 ]
[ 140645-23-4 ]
[ 875269-73-1 ]

Yield	Reaction Conditions	Operation in experiment
86%	With potassium carbonate; In tetrahydrofuran; at 70℃; for 20h;Product distribution / selectivity;	Step 1 . Preparation of tert-butyl (3R)-3-ir(2-amino-5-bromobenzovl)amino1methvl\|-piperidine-1 -carboxylate; O CH3[179] A mixture of 5-bromoisatoic anhydride (20.3 g, 84 mmol), tert-butyl (3R)-3-(aminomethyl)-piperidine-1-carboxylate (15.0 g, 70.0 mmol), potassium carbonate (19.3 g, 140 mmol), and THF(100 mL) was heated to 70C for 20 h, followed by cooling to it Water was added to give a clearbiphasic solution, and the mixture was stirred for 4 h while passing nitrogen through the reactionvessel to remove most of the organic solvent. The solid was collected by filtration, washed withcopious water, and air dried to give 24.9 g (86%) product. ES-MS m/z 312.3 ([MH2- BOC]+);HPLC RT (min) 3.26.
80%	With potassium carbonate; In acetonitrile; at 70℃; for 15h;Product distribution / selectivity;	Step 1. Preparation of tert-butyl (3R)-3-{f(2-amino-5-bromobenzoyl)amino1 methyl)piperidine-1 -carboxylate; O CH3-N^'O[409] A solution of 5-bromoisatoic anhydride (30 g, 111 mmol), (R)-N-BOC-piperidine-3-methyl-amine (25 g, 111 mmol), and K2CO3 (31 g, 223 mmol) in acetonitrile (750 mL) was heated at 70C for 15 h to form a white precipitate. The solvent was concentrated to -300 mL of volume, and water (600 mL) was added. After the mixture was stirred for 30 min, the precipitate was collected by filtration to afford 37 g (80%) of the product as a white solid. ES-MS m/z312.2 ([MH2 - BOCf), HPLC RT (min) 3.58.

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 5202 - 5216.
[2]Patent: WO2006/12577,2006,A2 .Location in patent: Page/Page column 50.
[3]Patent: WO2006/12577,2006,A2 .Location in patent: Page/Page column 102.

20
[ 140645-23-4 ]
[ 323182-20-3 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 5653 - 5663.
[2]Bioorganic and medicinal chemistry letters,2003,vol. 13,p. 57 - 60.

21
[ 140645-23-4 ]
[ 847831-98-5 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 787 - 791.

22
[ 140645-23-4 ]
[ 697224-71-8 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 787 - 791.

23
[ 140645-23-4 ]
1-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-3-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 787 - 791.

24
[ 140645-23-4 ]
1-{1-[3-(4-fluoro-phenyl)-propyl]-piperidin-3-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 787 - 791.

25
[ 140645-23-4 ]
1-[3-ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-3-ylmethyl}-urea [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 787 - 791.

26
[ 140645-23-4 ]
1-[3-ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{1-[3-(4-fluoro-phenyl)-propyl]-piperidin-3-ylmethyl}-urea [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 787 - 791.

27
[ 140645-23-4 ]
N-(2-[3-([(3R)-1-ethyl-3-piperidinyl]methylamino)-3-oxopropyl]amino-2-oxoethyl)-3,3,3-triphenylpropioamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

28
[ 140645-23-4 ]
N-(2-[3-([(3R)-1-butyl-3-piperidinyl]methylamino)-3-oxopropyl]amino-2-oxoethyl)-3,3,3-triphenylpropioamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

29
[ 140645-23-4 ]
N-(2-[3-([(3R)-1-(cyclobutylmethyl)-3-piperidinyl]methylamino)-3-oxopropyl]amino-2-oxoethyl)-3,3,3-triphenylpropioamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

30
[ 140645-23-4 ]
N-(2-[3-([(3R)-1-hexyl-3-piperidinyl]methylamino)-3-oxopropyl]amino-2-oxoethyl)-3,3,3-triphenylpropioamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

31
[ 140645-23-4 ]
N-(2-[3-([(3R)-1-octyl-3-piperidinyl]methylamino)-3-oxopropyl]amino-2-oxoethyl)-3,3,3-triphenylpropioamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

32
[ 140645-23-4 ]
N-(2-[3-([(3R)-1-(cyclooctylmethyl)-3-piperidinyl]methylamino)-3-oxopropyl]amino-2-oxoethyl)-3,3,3-triphenylpropioamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

33
[ 140645-23-4 ]
[ 405161-02-6 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

34
[ 140645-23-4 ]
N-(2-[3-([(3R)-1-(cyclohexylmethyl)-3-piperidinyl]methylamino)-3-oxopropyl]amino-2-oxoethyl)3,3,3-triphenylpropioamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 984 - 987.

35
[ 140695-84-7 ]
[ 140645-23-4 ]

Yield	Reaction Conditions	Operation in experiment
		g)2) Analogously to e), f) and g)1), from t-butyl (S)-3-hydroxymethyl-1-piperidinecarboxylate there is obtained t-butyl (R)-3-aminomethyl-1-piperidinecarboxylate, [alpha]D25 =+23.0 (c=0.4, EtOH).

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901.
[2]Patent: US5405854,1995,A .
[3]Patent: US2015/259350,2015,A1 .
[4]Patent: KR101745741,2017,B1 .
[5]Patent: EP1213281,2002,A1 .

36
[ 140645-23-4 ]
(R)-N-((R)-1-Carbamimidoyl-piperidin-3-ylmethyl)-3-(1H-indol-3-yl)-2-(naphthalene-2-sulfonylamino)-propionamide; hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901.

37
[ 140645-23-4 ]
[ 879396-20-0 ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901.

38
[ 140645-23-4 ]
(R)-1-<<(aminoiminomethyl)piperidin-3-yl>methyl>carbamic acid benzyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901.

39
[ 140645-23-4 ]
(R)-3-(aminomethyl)piperidine-1-carboxamide dihydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901.

40
[ 364356-44-5 ]
[ 140645-23-4 ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901.
[2]Patent: EP1213281,2002,A1 .

41
[ 140645-23-4 ]
[ 875269-86-6 ]

Yield	Reaction Conditions	Operation in experiment
48%		Step 1 . Preparation of tert-butyl (3R)-3-r(6-bromo-2-isopropvl-4-oxoauinazolin-3(4H)-vl)methvl1piperidine-1-carboxvlate; O CH3[230] A mixture of 6-bromo-2-isopropyl-4H-3,1-benzoxazin-4-one (18.8 g, 70 mmol) (Example46, step 1) and <strong>[140645-23-4]tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate</strong> (18 g, 84 mmol) in toluenewas heated at 120C for 4 h. After removal of toluene under reduced pressure, ethyleneglycol(25 mL) and LiOH (3.35 g, 140 mmol) were added, and the mixture was heated at 130C for 5 h.The reaction mixture was cooled to rt, diluted with water, and extracted with DCM (3x). Thecombined organic extracts were washed with brine, dried over MgSO4, filtered, and concentratedunder reduced pressure. The crude product was purified by silica gel chromatography (20% ethylacetate in hexane) to afford 15.5 g (48%) of the product. ES-MS m/z 464.4 (MH+); HPLC RT61(min)4.01.

References: [1]Patent: WO2006/12577,2006,A2 .Location in patent: Page/Page column 61-62.

42
[ 449185-77-7 ]
[ 140645-23-4 ]
tert-butyl (3R)-3-[(6-bromo-4-oxoquinazolin-3(4H)-yl)methyl]-piperidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%	In xylene; for 5h;Heating / reflux;	Step 2. Preparation of tert-butyl (3R)-3-r(6-bromo-4-oxoauinazolin-3(4H)-vl)methvl1-piperidine-1 -carboxylate; [353] A mixture of 6-bromo-4H-3,1-benzoxazin-4-one (14.0 g, 61.94 mmol) (step 1) and tert-butyl (3R)-3-(aminomethyl)piperidine-1 -carboxylate (15.9 g, 74.33 mmol) was heated under refluxin xylene for 5 h. After cooling to rt, the organic solvent was removed under reduced pressure,and the crude material purified by silica gel column chromatography (elution with 40% EtOAc inhexane) to afford 18.2 g (69%) of the product as a yellow-brown oil. ES-MS m/z 322.2 ([MH2-BOC]+); HPLC RT (min) 3.34.

References: [1]Patent: WO2006/12577,2006,A2 .Location in patent: Page/Page column 89.

43
[ 875270-49-8 ]
[ 140645-23-4 ]
[ 875270-50-1 ]

Yield	Reaction Conditions	Operation in experiment
98%	In toluene; at 110℃; for 8h;Reflux;	The compound was made according to literature procedure with some modifications. Compound 11 (3.7 g, 10.98 mmol) was dissolved in toluene (125 ml). (R)-1-Boc-3-(aminomethyl)pyrrolidine (2.40 g, 11.21 mmol) was added and it was refluxed at 110 C. for 8 h. The reaction mixture was cooled down and solvent was removed. The precipitate was washed with hexane (50 ml) to give pure product as light yellow power with 98% yield. UP LC-MS (waters) method: 5-95% acetonitrile (0.1% TFA) in water (0.1% TFA), 3 mins run; Calculated m/z 552.1310 (MH+), Found m/z: 552.1366; RT (min): 2.68
	In toluene; for 4h;Heating / reflux;	Step 2. Preparation of tert-butvl (3R)-3-f((5-bromo-2-[(2.4-difluorobenzovl)-amino1-benzovllamino) methvllpiperidine-1 -carboxvlate; O[522] A solution of 6-bromo-2-(2,4-difluorophenyl)-4H-3,1-benzoxazin-4-one (7.00 g, 20.7 mmol)(step 1) and <strong>[140645-23-4]tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate</strong> (6.21 g, 29 mmol) in toluene(250 ml_) was heated to reflux for 4 h. The solvent was removed under reduced pressure to affordthe crude product which was used in the next step without further purification. ES-MS m/z 452.0([MH2- BOC]+); HPLC RT (min) 4.74.

References: [1]Patent: US2020/31821,2020,A1 .Location in patent: Paragraph 0200.
[2]Patent: WO2006/12577,2006,A2 .Location in patent: Page/Page column 128.

44
[ 305361-12-0 ]
[ 140645-23-4 ]
C₂₈H₃₅N₃O₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; for 16h;Heating / reflux;	Step 2. Preparation of tert-butvl (3R)-3-fr6-hvdroxv-2-(2-methvlphenvl)-4-oxoquinazolin-3(4H)-vl1methvl)piperidine-1-carboxvlate; H[143] tert-Butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate (11.61 g, 54.18 mmol) in toluene(50 mL) was added to 2-(2-methylphenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate (8.00 g,27.09 mmol) (step 1), and the mixture was stirred at reflux for 16 h under a nitrogen atmosphere.The mixture was concentrated under reduced pressure. The resulting intermediate (8.50 g ,18.2 mmol) (yellow oil) was added to a dry round-bottom flask followed by ethylene glycol (50 mL)and LiOH (1.53 g, 36.4 mmol). This mixture was stirred at 135C for 16 h and subsequentlydiluted with DCM and water. The mixture was extracted with DCM (100 ml x 2), and thecombined organic layers were concentrated under reduced pressure. The crude product was thenpurified via silica gel column chromatography using ethyl acetate/hexanes (70:30; v/v). ES-MSmlz450.1 (MH+); HPLC RT (min) 3.15.

References: [1]Patent: WO2006/12577,2006,A2 .Location in patent: Page/Page column 42.

45
[ 761458-01-9 ]
[ 140645-23-4 ]
[ 875269-98-0 ]

Yield	Reaction Conditions	Operation in experiment
97%	In toluene; for 23h;Heating / reflux;	Step 2. Preparation of tert-butyl (3R)-3-(([5-bromo-2-(isobutvrvlamino)benzovl1amino)-methvl)piperidine-1-carboxvlate; A J<^CH3CH3[290] A solution of 6-bromo-2-isopropyl-4H-3,1-benzoxazin-4-one (20 g, 74.6 mmol) (step 1) and<strong>[140645-23-4]tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate</strong> (7 g, 33 mmol) in toluene (500 ml) washeated to reflux (130C, oil bath) for 4 h. Then, an additional 7 g of tert-butyl (3R)-3-(amino-methyl)piperidine-1-carboxylate was added. After 4 h of heating under reflux, 7 g of <strong>[140645-23-4]tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate</strong> was added, and the solution were heated under reflux foranother 15 h. The solvent was concentrated under reduced pressure, and the residue was purifiedby column chromatography (200 g of silica gel) using a gradient from 5% to 20% EtOAc inhexanes to afford 35 g (97% yield) of the product as a foam.

References: [1]Patent: WO2006/12577,2006,A2 .Location in patent: Page/Page column 75.

Yield	Reaction Conditions	Operation in experiment
		c) A solution of the product from b) in 100 ml of ethanol is hydrogenated in the presence of 0.6 g of platinum oxide under 1 bar of hydrogen. Then, the reaction mixture is filtered over silica gel and eluted with methanol. There are obtained 3.4 g of t-butyl (R)-3-aminomethyl-1-piperidinecarboxylate, [alpha]D25 =+23.0 (c=0.4, EtOH).

47
[ 1493-27-2 ]
[ 140645-23-4 ]
[ 876590-06-6 ]

Yield	Reaction Conditions	Operation in experiment
100%	With potassium carbonate; In acetonitrile; for 5h;Heating / reflux;	A mixture of 1 ,1-dimethylethyl (3R)-3-(aminomethyl)-1-piperidinecarboxylate (3.50 g, 16.3 mmol, Ennova MedChem Group, Inc.), 1-fluoro-2-nitrobenzene (3.46 g, 24.5 mmol, Avocado Research Chemicals Ltd.), and K2CO3 (11.3 g, 81.5 mmol) in 40 mL of anhydrous acetonitrile was heated to reflux with stirring. After 5 hours the mixture was cooled to RT and filtered through a medium fritted funnel to remove solids. The EPO <DP n="88"/>filter cake was rinsed with an additional 40 mL portion of acetonitrile and the filtrate concentrated to dryness at reduced pressure. The crude oil was subjected to flash chromatography (silica gel, gradient elution of hexane to 6:4 hexane/EtOAc) to afford 1 ,1-dimethylethyl (3R)-3-[(2-nitrophenyl)amino]methyl}-1-piperidinecarboxylate as a viscous, yellow oil in quantitative yield. 1H NMR (DMSOd6): delta 8.19 (br s, I H), 8.05(d, 1H), 7.52 (t, 1 H), 7.06 (d, 1 H), 6.68 (t, 1 H), 3.93-3.58 (m, 2H), 3.29-3.20 (m, 2H), 2.89-2.48 (m, 2H), 1.85-1.68 (m, 2H), 1.60 (m, 1H), 1.50-1.10 (br s, 11 H). MS m/z 358 (M+Na).
100%	With potassium carbonate; In acetonitrile; for 5h;Heating / reflux;	A mixture of 1,1-dimethylethy. (3R)-3-(aminomethyl)-1-piperidinecarboxylate (3.50 g, 16.3 mmol, Ennova MedChem Group, Inc.), 1-fluoro-2-nitrobenzene (3.46 g, 24.5 mmol, Avocado Research Chemicals Ltd.), and K2C03 (11.3 g, 81.5 mmol) in 40 mL of anhydrous acetonitrile was heated to reflux with stirring. After 5 hours the mixture was cooled to RT and filtered through a medium fritted funnel to remove solids. The filter cake was rinsed with an additional 40 mL portion of acetonitrile and the filtrate concentrated to dryness at reduced pressure. The crude oil was subjected to flash chromatography (silica gel, gradient elution of hexane to 6:4 hexane/EtOAc) to afford 1,1-dimethylethyl (3ft)-3-[(2-nitrophenyl)amino]methyl}-1-piperidinecarboxylate as a viscous, yellow oil in quantitative yield. 1H NMR (DMSO-cfe): 5 8.19 (br s, 1H), 8.05 (d, 1H), 7.52 (t, 1H), 7.06 (d, 1H), 6.68 (t, 1H), 3.93-3.58 (m, 2H), 3.29-3.20 (m, 2H), 2.89-2.48 (m, 2H), 1.85-1.68 (m, 2H), 1.60 (m, 1H), 1.50-1.10 (brs, 11H). MS m/z 358 (M+Na).

References: [1]Patent: WO2006/96444,2006,A2 .Location in patent: Page/Page column 86-87.
[2]Patent: WO2006/20415,2006,A1 .Location in patent: Page/Page column 115.
[3]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 2125 - 2128.

48
[ 75-36-5 ]
[ 140645-23-4 ]
[ 1033705-64-4 ]

Yield	Reaction Conditions	Operation in experiment
100%	With triethylamine; In dichloromethane; at 20℃; for 3h;	(R)-3-(Acetylamino-methyl)-piperidine-1-carboxylic acid te/f-butyl esterTo a solution of 300 mg (1 ,4 mmol) (R)-3-aminomethyl-piperidine-1-carboxylic acid te/f-butyl ester in 10 ml methylene chloride is first added 370 mul (2,1 mmol) triethylamine and then slowly 0,110 ml (1 ,68 mmol) acetyl chloride. The reaction mixture is stirred at room temperature for three hours. Water is added afterwards. The organic phase is dried over sodium sulphate and concentrated.Yield: 370mg (103% of theory)EII Mass spectrum: m/z = 257 [M+H]+

References: [1]Patent: WO2008/71646,2008,A1 .Location in patent: Page/Page column 83.

49
[ 36082-50-5 ]
[ 140645-23-4 ]
[ 1190707-35-7 ]

Yield	Reaction Conditions	Operation in experiment
97%	With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at -70 - 20℃;	(4.1.1 ) (f?)-te/f-butyl 3-((5-bromo-2-chloropyrimidin-4-ylamino)methyl)piperidine-1- carboxylate. <n="42"/> To a stirred solution of 5-bromo-2,4-dichloropyrimidine (0.25 g, 1.097 mmol) in THF (8 mL) at -700C was added dropwise a solution of (3R)-3-(aminomethyl)-1-(t- butoxycarbonyl)piperidine (3.0 g, 14 mmol) and DIEA (0.248 mL, 1.426 mmol) in THF (50 mL). The reaction mixture was stirred at -700C and then allowed to warm up to room temperature overnight. The reaction mixture was diluted with EtOAc and washed with saturated NH4CI solution (1x) and brine (1x). The organic layer was dried (Na2SO4), filtered and concentrated in vacuo. The crude product was purified by column chromatography (SiO2, heptane/EtOAc; 10% to 50% EtOAc as mobile phase) and the title compound was obtained in 97% yield (0.43 g, 1.067 mmol). LC-MS: peak at 4.03 min., mass [M+H] = 405.

References: [1]Patent: WO2009/124965,2009,A1 .Location in patent: Page/Page column 40-41.

50
[ 85-44-9 ]
[ 140645-23-4 ]
(R)-3-(1,3-dioxo-1,3-dihydroisoindol-2-ylmethyl)piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 20℃; for 67h;Reflux;	Preparation 3: l-C^-l-Pfperidiii-S-yiiiietliylisoiKdo.e-ljS-diooe To (jR)-3-aminomethylpiperidine-l-carboxylic acid ½ri-butyl ester (lOg, 46.7mmol) in PhMe (lOOmL) was added phthalic anhydride (6.92g (46,7mmol). The mixture was heated under reflux for 3h in a flask fitted to a Dean-Stark trap and then stirred at rt for 64h, The solvent was removed in vacuo to give (i?)-3-(l,3-dioxo ,3-dihydroisomdol-2- ylrnethyl)piperidine-1 -carboxylic acid /en-butyl ester to which was added DCM (lOOmL). TFA (50mL) was then added over 0.5h at rt and after Ih the solvent was removed in vacuo. DCM and 2M K7CO3 were added and the mixture extracted, with DCM. The combined organic phase was washed with 2M K2CO3, brine and dried (MgS04). The solvent was removed in vacuo to give the title compound: RT - 1.93mm; m/z (ES+) = 245.1 [M + H]+.

References: [1]Patent: WO2011/117254,2011,A1 .Location in patent: Page/Page column 27.

51
[ 140645-23-4 ]
[ 1336910-13-4 ]

References: [1]Patent: WO2011/117254,2011,A1 .

52
[ 140645-23-4 ]
[ 1336910-14-5 ]

References: [1]Patent: WO2011/117254,2011,A1 .

53
[ 140645-23-4 ]
[ 1336910-16-7 ]

References: [1]Patent: WO2011/117254,2011,A1 .

54
[ 140645-23-4 ]
[ 1336908-87-2 ]

References: [1]Patent: WO2011/117254,2011,A1 .

55
[ 140645-23-4 ]
4-(4-methylcyclohexyloxy)pyridine-2-carboxylic acid ((R)-1-isopropyl-piperidin-3-ylmethyl)amide [ No CAS ]

References: [1]Patent: WO2011/117254,2011,A1 .

Historical Records

Technical Information

• Acyl Group Substitution • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Related Functional Groups of
[ 140645-23-4 ]

Amides

A137906 [162167-97-7]

tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate

Similarity: 1.00

A378914 [1017356-25-0]

1-Boc-3-((Methylamino)methyl)piperidine

Similarity: 1.00

A108285 [1290046-61-5]

tert-Butyl 3-(1-aminopropyl)piperidine-1-carboxylate

Similarity: 0.98

A160975 [1235439-55-0]

tert-Butyl 3-(1-aminoethyl)piperidine-1-carboxylate

Similarity: 0.98

A172388 [236406-22-7]

1-Boc-4-(Aminomethyl)-4-methylpiperidine

Similarity: 0.98

Amines

A137906 [162167-97-7]

tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate

Similarity: 1.00

A378914 [1017356-25-0]

1-Boc-3-((Methylamino)methyl)piperidine

Similarity: 1.00

A108285 [1290046-61-5]

tert-Butyl 3-(1-aminopropyl)piperidine-1-carboxylate

Similarity: 0.98

A160975 [1235439-55-0]

tert-Butyl 3-(1-aminoethyl)piperidine-1-carboxylate

Similarity: 0.98

A209988 [138022-04-5]

tert-Butyl methyl(piperidin-4-ylmethyl)carbamate

Similarity: 0.98

Related Parent Nucleus of
[ 140645-23-4 ]

Piperidines

A137906 [162167-97-7]

tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate

Similarity: 1.00

A378914 [1017356-25-0]

1-Boc-3-((Methylamino)methyl)piperidine

Similarity: 1.00

A108285 [1290046-61-5]

tert-Butyl 3-(1-aminopropyl)piperidine-1-carboxylate

Similarity: 0.98

A160975 [1235439-55-0]

tert-Butyl 3-(1-aminoethyl)piperidine-1-carboxylate

Similarity: 0.98

A172388 [236406-22-7]

1-Boc-4-(Aminomethyl)-4-methylpiperidine

Similarity: 0.98

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CAS No.: 140645-23-4

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[ 140645-23-4 ] Synthesis Path-Downstream 1~55

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CAS No.: 140645-23-4

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CAS No.: 140645-23-4

Alternative Products

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Safety of [ 140645-23-4 ]

Computational Chemistry of [ 140645-23-4 ] Show Less

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Medicinal Chemistry

Application In Synthesis of [ 140645-23-4 ]

[ 140645-23-4 ] Synthesis Path-Downstream 1~55

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Amides

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Piperidines

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[ 140645-23-4 ]

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[ 140645-23-4 ]