methyl 5-(2-methylphenyl)piperidine-3-carboxylate

• ChemBase ID: 238986
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1(C(=O)OC)CC(c2c(C)cccc2)CNC1
• Canonical SMILES: COC(=O)C1CNCC(C1)c1ccccc1C
• InChI: InChI=1S/C14H19NO2/c1-10-5-3-4-6-13(10)11-7-12(9-15-8-11)14(16)17-2/h3-6,11-12,15H,7-9H2,1-2H3
• InChIKey: YLDXDBBRSRCKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-methylphenyl)piperidine-3-carboxylate
• IUPAC Traditional name: methyl 5-(2-methylphenyl)piperidine-3-carboxylate
• Synonyms: methyl 5-(2-methylphenyl)piperidine-3-carboxylate

Database IDs

• MDL Number: MFCD22392020
• PubChem SID: 164294896
• PubChem CID: 71756288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8675329
• LogD (pH = 7.4): 0.5643698
• Log P: 2.194232
• Molar Refractivity: 67.2982 cm^3
• Polarizability: 26.545149 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.542

Product Information

• Purity: 95%