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

C14H19N3O3 — CID 103109314

IUPAC(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
SMILESCc1c(CNC(=O)[C@@H]2CCCCN2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-11(5-4-7-13(10)17(19)20)9-16-14(18)12-6-2-3-8-15-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeySUSKRRUXCDWNDK-LBPRGKRZSA-N
MW277.32 g/mol
LogP1.66
Rot. Bonds4

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

(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide (PubChem CID 103109314) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
PubChem CID103109314
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
SMILESCc1c(CNC(=O)[C@@H]2CCCCN2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-11(5-4-7-13(10)17(19)20)9-16-14(18)12-6-2-3-8-15-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeySUSKRRUXCDWNDK-LBPRGKRZSA-N
XLogP1.66
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.66
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'}

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Related Compounds

N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119280308
(2R)-N-(2-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 104913038
N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103109325
2-amino-N-[(2-methyl-3-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 103109475
(2S)-N-[(2-methylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119688344
N-[[2-(hydroxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 126781786
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
(2R)-N-(naphthalen-1-ylmethyl)piperidine-2-carboxamide
CID 103808745
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 103114742
(2S)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 93359111
(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide
CID 104913031
1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 103113094

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide (CID 103109314) is (2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide is Cc1c(CNC(=O)[C@@H]2CCCCN2)cccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide?
The InChIKey is SUSKRRUXCDWNDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-11(5-4-7-13(10)17(19)20)9-16-14(18)12-6-2-3-8-15-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of (2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide?
(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide is sourced from PubChem (CID 103109314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).