methyl 5-(3-methylphenyl)piperidine-3-carboxylate

• ChemBase ID: 238982
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1(C(=O)OC)CC(c2cc(ccc2)C)CNC1
• Canonical SMILES: COC(=O)C1CNCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C14H19NO2/c1-10-4-3-5-11(6-10)12-7-13(9-15-8-12)14(16)17-2/h3-6,12-13,15H,7-9H2,1-2H3
• InChIKey: VEBBMGIECHEYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-methylphenyl)piperidine-3-carboxylate
• IUPAC Traditional name: methyl 5-(3-methylphenyl)piperidine-3-carboxylate
• Synonyms: methyl 5-(3-methylphenyl)piperidine-3-carboxylate

Database IDs

• MDL Number: MFCD22392017
• PubChem SID: 164294892
• PubChem CID: 71756285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.871693
• LogD (pH = 7.4): 0.5525822
• Log P: 2.194232
• Molar Refractivity: 67.2982 cm^3
• Polarizability: 26.544992 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%