methyl 1-(2-methylbenzoyl)piperidine-4-carboxylate

• ChemBase ID: 72254
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C15H19NO3/c1-11-5-3-4-6-13(11)14(17)16-9-7-12(8-10-16)15(18)19-2/h3-6,12H,7-10H2,1-2H3
• InChIKey: CBXFBDPRUSFVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methylbenzoyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-methylbenzoyl)piperidine-4-carboxylate
• Synonyms: Methyl 1-(2-methylbenzoyl)piperidine-4-carboxylate

Database IDs

• PubChem SID: 162104274
• PubChem CID: 4478607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.003662
• LogD (pH = 7.4): 2.0036643
• Log P: 2.0036643
• Molar Refractivity: 73.122 cm^3
• Polarizability: 27.860004 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT