(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide

C18H19N3O3 — CID 51855647

IUPAC(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
SMILESCc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O3/c1-13-8-10-14(11-9-13)16-7-4-12-20(16)18(22)19-15-5-2-3-6-17(15)21(23)24/h2-3,5-6,8-11,16H,4,7,12H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyJKJIRPFHQNKRDZ-INIZCTEOSA-N
MW325.37 g/mol
LogP4.27
Rot. Bonds3

About (2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide

(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide (PubChem CID 51855647) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
PubChem CID51855647
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
SMILESCc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O3/c1-13-8-10-14(11-9-13)16-7-4-12-20(16)18(22)19-15-5-2-3-6-17(15)21(23)24/h2-3,5-6,8-11,16H,4,7,12H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyJKJIRPFHQNKRDZ-INIZCTEOSA-N
XLogP4.27
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2S)-2-(2-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 94080933
(2S)-N-(2-bromophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856141
(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076709
(2R)-N-(2-chlorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076743
(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
CID 51961669
(2S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 94080873
(2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636977
(2R)-2-N-(3-methylbutyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 7441368
(2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 7441407
(2S)-N-(2-methoxyphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 94080897
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide (CID 51855647) is (2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide is Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide?
The InChIKey is JKJIRPFHQNKRDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-8-10-14(11-9-13)16-7-4-12-20(16)18(22)19-15-5-2-3-6-17(15)21(23)24/h2-3,5-6,8-11,16H,4,7,12H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide?
(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 51855647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).