N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide

C12H15N3O3 — CID 63006821

IUPACN-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C12H15N3O3/c16-12(10-5-6-13-8-10)14-7-9-1-3-11(4-2-9)15(17)18/h1-4,10,13H,5-8H2,(H,14,16)
InChIKeyLKNRHOZGCWQBJW-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.82
Rot. Bonds4

About N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide

N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 63006821) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID63006821
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC NameN-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C12H15N3O3/c16-12(10-5-6-13-8-10)14-7-9-1-3-11(4-2-9)15(17)18/h1-4,10,13H,5-8H2,(H,14,16)
InChIKeyLKNRHOZGCWQBJW-UHFFFAOYSA-N
XLogP0.82
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
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'}

Analyze N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-nitrophenyl)methyl]piperidine-3-carboxamide
CID 60876167
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
(3R)-N-[2-(4-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 81140879
4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid
CID 63005459
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119752401
N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006596
N-[[4-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119735471
N-[[4-(ethylsulfamoyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119821892
N-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 63005233

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide (CID 63006821) is N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc([N+](=O)[O-])cc1)C1CCNC1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is LKNRHOZGCWQBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-12(10-5-6-13-8-10)14-7-9-1-3-11(4-2-9)15(17)18/h1-4,10,13H,5-8H2,(H,14,16).
What are the key properties of N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 249.27 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 63006821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).