(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide

C13H17N3O3 — CID 61165078

IUPAC(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C13H17N3O3/c1-15(13(17)12-6-3-7-14-12)9-10-4-2-5-11(8-10)16(18)19/h2,4-5,8,12,14H,3,6-7,9H2,1H3/t12-/m0/s1
InChIKeyZECYRGACJKBVDZ-LBPRGKRZSA-N
MW263.30 g/mol
LogP1.31
Rot. Bonds4

About (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 61165078) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID61165078
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C13H17N3O3/c1-15(13(17)12-6-3-7-14-12)9-10-4-2-5-11(8-10)16(18)19/h2,4-5,8,12,14H,3,6-7,9H2,1H3/t12-/m0/s1
InChIKeyZECYRGACJKBVDZ-LBPRGKRZSA-N
XLogP1.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.31
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'}

Analyze (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-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

4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 60944721
(2S)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 22691346
(2R)-N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 104900946
(2R)-N-[(3-chlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93367542
(2S)-N-[(3-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119717187
N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
CID 64561888
N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119345493
(2S)-N-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 61155587
N-methyl-N-[(3-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106623093
(2R)-N-methyl-N-(naphthalen-2-ylmethyl)piperidine-2-carboxamide
CID 103808154
(2S)-N-[(4-ethylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119266906
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119272234

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide (CID 61165078) is (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide is CN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZECYRGACJKBVDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-15(13(17)12-6-3-7-14-12)9-10-4-2-5-11(8-10)16(18)19/h2,4-5,8,12,14H,3,6-7,9H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 61165078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).