(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide

C13H17N3O3 — CID 104913031

IUPAC(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCCN2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-9-5-6-10(12(8-9)16(18)19)15-13(17)11-4-2-3-7-14-11/h5-6,8,11,14H,2-4,7H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyGSVWAJJGNSEUHT-NSHDSACASA-N
MW263.30 g/mol
LogP1.98
Rot. Bonds3

About (2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide

(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide (PubChem CID 104913031) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide
PubChem CID104913031
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCCN2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-9-5-6-10(12(8-9)16(18)19)15-13(17)11-4-2-3-7-14-11/h5-6,8,11,14H,2-4,7H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyGSVWAJJGNSEUHT-NSHDSACASA-N
XLogP1.98
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.98
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 (2S)-N-(4-methyl-2-nitrophenyl)piperidine-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

(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585
(2R)-N-(2,4-dimethyl-5-nitrophenyl)piperidine-2-carboxamide
CID 104914716
(2R)-N-(2-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 104913038
N-(2-methyl-4-nitrophenyl)piperidine-2-carboxamide
CID 43708505
N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119332467
N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide
CID 64563599
(2S)-N-(2-bromo-5-methylphenyl)piperidine-2-carboxamide
CID 104914544
(2S)-N-(2-chloro-5-methylphenyl)piperidine-2-carboxamide
CID 103808460
(2S)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 28881291
(2R)-N-(2-fluoro-4-nitrophenyl)piperidine-2-carboxamide
CID 104913764
(2S)-N-(2-bromo-4-methylphenyl)pyrrolidine-2-carboxamide
CID 22691461
(2S)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide
CID 61178330

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide (CID 104913031) is (2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCCN2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide?
The InChIKey is GSVWAJJGNSEUHT-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-5-6-10(12(8-9)16(18)19)15-13(17)11-4-2-3-7-14-11/h5-6,8,11,14H,2-4,7H2,1H3,(H,15,17)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide?
(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide is sourced from PubChem (CID 104913031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).