3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride

C19H23ClN4O3 — CID 120761626

IUPAC3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride
SMILESCl.N[C@@H]1CN(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H22N4O3.ClH/c20-18-13-22(12-17(18)14-4-2-1-3-5-14)11-10-19(24)21-15-6-8-16(9-7-15)23(25)26;/h1-9,17-18H,10-13,20H2,(H,21,24);1H/t17-,18+;/m0./s1
InChIKeyJZMPILIZWILBAO-CJRXIRLBSA-N
MW390.87 g/mol
LogP2.77
Rot. Bonds6

About 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride

3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride (PubChem CID 120761626) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride
PubChem CID120761626
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride
SMILESCl.N[C@@H]1CN(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H22N4O3.ClH/c20-18-13-22(12-17(18)14-4-2-1-3-5-14)11-10-19(24)21-15-6-8-16(9-7-15)23(25)26;/h1-9,17-18H,10-13,20H2,(H,21,24);1H/t17-,18+;/m0./s1
InChIKeyJZMPILIZWILBAO-CJRXIRLBSA-N
XLogP2.77
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70693034
(3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70697121
N-(4-nitrophenyl)-N'-(2-phenylethyl)ethanediamide
CID 2891010
3-Methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one
CID 2942047
2-Methyl-1-(4-{4-nitro-3-[(1-phenylethyl)amino]phenyl}piperazin-1-yl)propan-1-one
CID 4222113
N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 6235849
2-{3-nitro-4-[(2-phenylethyl)amino]phenyl}-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 12005463
3-Methyl-1-{3-nitro-4-[(2-phenylethyl)amino]phenyl}pyrrolidine-2,5-dione
CID 16001672
2-benzyl-N-hydroxy-N'-[1-[[2-(4-nitroanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanediamide
CID 44287783
1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
CID 44536093
3-[3,3-Diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 44564814
(2S)-N'-hydroxy-2-[(2-oxo-4-phenylpyrrolidine-3-carbonyl)amino]-N-phenyloctanediamide
CID 72946836

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride?
The IUPAC name of 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride (CID 120761626) is 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride.
What is the SMILES notation for 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride?
The canonical SMILES for 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride is Cl.N[C@@H]1CN(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride?
The InChIKey is JZMPILIZWILBAO-CJRXIRLBSA-N. The full InChI is InChI=1S/C19H22N4O3.ClH/c20-18-13-22(12-17(18)14-4-2-1-3-5-14)11-10-19(24)21-15-6-8-16(9-7-15)23(25)26;/h1-9,17-18H,10-13,20H2,(H,21,24);1H/t17-,18+;/m0./s1.
What are the key properties of 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride?
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride is sourced from PubChem (CID 120761626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).