N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide

C19H16N4O4 — CID 18392394

IUPACN-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide
SMILESN#Cc1cccc(CN2CC[C@H](NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C19H16N4O4/c20-11-13-2-1-3-14(10-13)12-22-9-8-17(19(22)25)21-18(24)15-4-6-16(7-5-15)23(26)27/h1-7,10,17H,8-9,12H2,(H,21,24)/t17-/m0/s1
InChIKeyFZIOZRBRLLEQCP-KRWDZBQOSA-N
MW364.36 g/mol
LogP2.00
Rot. Bonds5

About N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide

N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide (PubChem CID 18392394) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide
PubChem CID18392394
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC NameN-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide
SMILESN#Cc1cccc(CN2CC[C@H](NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C19H16N4O4/c20-11-13-2-1-3-14(10-13)12-22-9-8-17(19(22)25)21-18(24)15-4-6-16(7-5-15)23(26)27/h1-7,10,17H,8-9,12H2,(H,21,24)/t17-/m0/s1
InChIKeyFZIOZRBRLLEQCP-KRWDZBQOSA-N
XLogP2.00
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
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

2-[tert-butyl(dimethyl)silyl]oxy-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]benzamide
CID 18392383
N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid
CID 18392249
N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide
CID 53488341
3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 70084864
3-cyano-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 113239507
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide
CID 10837063
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-7-hydroxynaphthalene-2-sulfonamide
CID 10645849
N-[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 95589689
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-phenoxybenzenesulfonamide
CID 10789587
N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
CID 11786804
3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
CID 70088268
(2R)-N-[(3R)-1-[(4-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-methylbutanamide
CID 99832469

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide (CID 18392394) is N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide is N#Cc1cccc(CN2CC[C@H](NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide?
The InChIKey is FZIOZRBRLLEQCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N4O4/c20-11-13-2-1-3-14(10-13)12-22-9-8-17(19(22)25)21-18(24)15-4-6-16(7-5-15)23(26)27/h1-7,10,17H,8-9,12H2,(H,21,24)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide?
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide has a molecular weight of 364.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 18392394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).