(3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

C20H21N3O4 — CID 9004794

IUPAC(3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O4/c1-13-8-9-17(11-18(13)23(26)27)21-20(25)16-10-19(24)22(12-16)14(2)15-6-4-3-5-7-15/h3-9,11,14,16H,10,12H2,1-2H3,(H,21,25)/t14-,16-/m0/s1
InChIKeyJIVNFOMRBVEVQZ-HOCLYGCPSA-N
MW367.41 g/mol
LogP3.45
Rot. Bonds5

About (3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

(3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (PubChem CID 9004794) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
PubChem CID9004794
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O4/c1-13-8-9-17(11-18(13)23(26)27)21-20(25)16-10-19(24)22(12-16)14(2)15-6-4-3-5-7-15/h3-9,11,14,16H,10,12H2,1-2H3,(H,21,25)/t14-,16-/m0/s1
InChIKeyJIVNFOMRBVEVQZ-HOCLYGCPSA-N
XLogP3.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3S)-N-(3-methylphenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004758
(3R)-N-(4-acetamidophenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004802
4-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]benzoate
CID 9004705
N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
(3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 1218744
(3R)-5-oxo-N-(4-phenoxyphenyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 124523029
(3R)-N-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39753290
(3R)-N-(3-methoxyphenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 1260369
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
ethyl 4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 84899004
1-(3-bromophenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586995
N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 78981663

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (CID 9004794) is (3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The InChIKey is JIVNFOMRBVEVQZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13-8-9-17(11-18(13)23(26)27)21-20(25)16-10-19(24)22(12-16)14(2)15-6-4-3-5-7-15/h3-9,11,14,16H,10,12H2,1-2H3,(H,21,25)/t14-,16-/m0/s1.
What are the key properties of (3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
(3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 9004794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).