N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C17H21N3O4 — CID 2883680

IUPACN-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CCCCC1)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H21N3O4/c21-16-9-12(17(22)18-13-5-2-1-3-6-13)11-19(16)14-7-4-8-15(10-14)20(23)24/h4,7-8,10,12-13H,1-3,5-6,9,11H2,(H,18,22)
InChIKeyPLPCOXIDAVHBMM-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.40
Rot. Bonds4

About N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 2883680) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID2883680
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CCCCC1)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H21N3O4/c21-16-9-12(17(22)18-13-5-2-1-3-6-13)11-19(16)14-7-4-8-15(10-14)20(23)24/h4,7-8,10,12-13H,1-3,5-6,9,11H2,(H,18,22)
InChIKeyPLPCOXIDAVHBMM-UHFFFAOYSA-N
XLogP2.40
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.40
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

N-(4-acetamidophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 3156931
1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 2883505
1-cyclohexyl-N-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2883369
N-benzyl-N'-(3-nitrophenyl)butanediamide
CID 971302
N-(3-nitrophenyl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
CID 2925642
N-(4-nitrophenyl)-4-oxo-4-(pyrrolidin-1-yl)butanamide
CID 2976693
N-cyclopropyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 3127068
N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 2921921
1-(3-Nitrophenyl)pyrrolidin-2-one
CID 1512870
1-cyclohexyl-N-(3-acetamidophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2984958
1-cyclohexyl-N-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3161308
1-cyclohexyl-N-(4-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 597131

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 2883680) is N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(NC1CCCCC1)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PLPCOXIDAVHBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c21-16-9-12(17(22)18-13-5-2-1-3-6-13)11-19(16)14-7-4-8-15(10-14)20(23)24/h4,7-8,10,12-13H,1-3,5-6,9,11H2,(H,18,22).
What are the key properties of N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2883680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).