tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride

C73H94Cl7N11O9 — CID 157407417

IUPACtert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cc(C)c(Cl)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cc1cc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl.Cc1cc(C[C@@H]2CCNC2)ncc1Cl.Cc1cc(Cl)ncc1Cl.Cl.Cl
InChIInChI=1S/C21H22ClN3O2.C16H23ClN2O2.C11H15ClN2.C10H9NO3.C9H18N2O2.C6H5Cl2N.2ClH/c1-3-20(26)24-17-6-4-16(5-7-17)21(27)25-9-8-15(13-25)11-18-10-14(2)19(22)12-23-18;1-11-7-13(18-9-14(11)17)8-12-5-6-19(10-12)15(20)21-16(2,3)4;1-8-4-10(14-7-11(8)12)5-9-2-3-13-6-9;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-4-2-6(8)9-3-5(4)7;;/h3-7,10,12,15H,1,8-9,11,13H2,2H3,(H,24,26);7,9,12H,5-6,8,10H2,1-4H3;4,7,9,13H,2-3,5-6H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-3H,1H3;2*1H/t15-;12-;9-;;7-;;;/m000.1.../s1
InChIKeyWDTOHOBUOUBZBS-XWRWCQDSSA-N
MW1517.79 g/mol
LogP15.92
Rot. Bonds12

About tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride (PubChem CID 157407417) has the molecular formula C73H94Cl7N11O9 and a molecular weight of 1517.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride.

Molecular Properties

Compound Nametert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride
PubChem CID157407417
Molecular FormulaC73H94Cl7N11O9
Molecular Weight1517.79 g/mol
Exact Mass1513.51
IUPAC Nametert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cc(C)c(Cl)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cc1cc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl.Cc1cc(C[C@@H]2CCNC2)ncc1Cl.Cc1cc(Cl)ncc1Cl.Cl.Cl
InChIInChI=1S/C21H22ClN3O2.C16H23ClN2O2.C11H15ClN2.C10H9NO3.C9H18N2O2.C6H5Cl2N.2ClH/c1-3-20(26)24-17-6-4-16(5-7-17)21(27)25-9-8-15(13-25)11-18-10-14(2)19(22)12-23-18;1-11-7-13(18-9-14(11)17)8-12-5-6-19(10-12)15(20)21-16(2,3)4;1-8-4-10(14-7-11(8)12)5-9-2-3-13-6-9;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-4-2-6(8)9-3-5(4)7;;/h3-7,10,12,15H,1,8-9,11,13H2,2H3,(H,24,26);7,9,12H,5-6,8,10H2,1-4H3;4,7,9,13H,2-3,5-6H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-3H,1H3;2*1H/t15-;12-;9-;;7-;;;/m000.1.../s1
InChIKeyWDTOHOBUOUBZBS-XWRWCQDSSA-N
XLogP15.92
TPSA264.50 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.79
LogP ≤ 515.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride with MolForge

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Related Compounds

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 157065421
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 157481024
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 158124420
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 158345445
tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 158437544
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 160800921
tert-butyl 4-[[3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(4-chlorophenyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 161745953
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 161816300
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 161887589
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-6-methylindolizine-7-carboxylic acid;hydrochloride
CID 157338670
dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid
CID 158085876
3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide;2-chloro-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-7-carboxylic acid
CID 158363022

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride?
The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride (CID 157407417) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride.
What is the SMILES notation for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride?
The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cc(C)c(Cl)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cc1cc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl.Cc1cc(C[C@@H]2CCNC2)ncc1Cl.Cc1cc(Cl)ncc1Cl.Cl.Cl.
What is the InChIKey of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride?
The InChIKey is WDTOHOBUOUBZBS-XWRWCQDSSA-N. The full InChI is InChI=1S/C21H22ClN3O2.C16H23ClN2O2.C11H15ClN2.C10H9NO3.C9H18N2O2.C6H5Cl2N.2ClH/c1-3-20(26)24-17-6-4-16(5-7-17)21(27)25-9-8-15(13-25)11-18-10-14(2)19(22)12-23-18;1-11-7-13(18-9-14(11)17)8-12-5-6-19(10-12)15(20)21-16(2,3)4;1-8-4-10(14-7-11(8)12)5-9-2-3-13-6-9;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-4-2-6(8)9-3-5(4)7;;/h3-7,10,12,15H,1,8-9,11,13H2,2H3,(H,24,26);7,9,12H,5-6,8,10H2,1-4H3;4,7,9,13H,2-3,5-6H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-3H,1H3;2*1H/t15-;12-;9-;;7-;;;/m000.1.../s1.
What are the key properties of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride?
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride has a molecular weight of 1517.79 g/mol, XLogP of 15.92, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride is sourced from PubChem (CID 157407417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).