methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate

C15H20N2O4 — CID 78920344

IUPACmethyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C15H20N2O4/c1-11-12(5-3-7-14(11)17(19)20)9-16-8-4-6-13(10-16)15(18)21-2/h3,5,7,13H,4,6,8-10H2,1-2H3
InChIKeyITAOLYLKOZZQLJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.29
Rot. Bonds4

About methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate

methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate (PubChem CID 78920344) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
PubChem CID78920344
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namemethyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C15H20N2O4/c1-11-12(5-3-7-14(11)17(19)20)9-16-8-4-6-13(10-16)15(18)21-2/h3,5,7,13H,4,6,8-10H2,1-2H3
InChIKeyITAOLYLKOZZQLJ-UHFFFAOYSA-N
XLogP2.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate 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

(3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95353270
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
1-[(2-fluorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924798
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 25229111
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
CID 107351652
1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924792
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate (CID 78920344) is methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate is COC(=O)C1CCCN(Cc2cccc([N+](=O)[O-])c2C)C1.
What is the InChIKey of methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is ITAOLYLKOZZQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-12(5-3-7-14(11)17(19)20)9-16-8-4-6-13(10-16)15(18)21-2/h3,5,7,13H,4,6,8-10H2,1-2H3.
What are the key properties of methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate?
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 78920344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).