methyl 1-benzyl-4-oxopiperidine-2-carboxylate

• ChemBase ID: 275057
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(C(=O)OC)CC(=O)CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CC(=O)CCN1Cc1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-18-14(17)13-9-12(16)7-8-15(13)10-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3
• InChIKey: OKOBCZBCKOQVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-4-oxopiperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-4-oxopiperidine-2-carboxylate
• Synonyms: methyl 1-benzyl-4-oxopiperidine-2-carboxylate

Database IDs

• MDL Number: MFCD12403903
• PubChem SID: 164330967
• PubChem CID: 49761283

CALCULATED PROPERTIES

• Acid pKa: 15.607533
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6877977
• LogD (pH = 7.4): 1.7328341
• Log P: 1.7334396
• Molar Refractivity: 67.6751 cm^3
• Polarizability: 26.694529 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%