methyl 1-benzyl-6-oxopiperidine-3-carboxylate

• ChemBase ID: 288248
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: COC(=O)C1CCC(=O)N(Cc2ccccc2)C1
• Canonical SMILES: COC(=O)C1CCC(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-18-14(17)12-7-8-13(16)15(10-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
• InChIKey: JIANYAQFNMZKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-6-oxopiperidine-3-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-6-oxopiperidine-3-carboxylate
• Synonyms: Methyl 1-benzyl-6-oxopiperidine-3-carboxylate

Database IDs

• CAS Number: 156779-11-2
• PubChem SID: 180673779
• PubChem CID: 10243689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3376546
• LogD (pH = 7.4): 1.3376546
• Log P: 1.3376546
• Molar Refractivity: 67.2232 cm^3
• Polarizability: 26.309124 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%