tert-butyl 3-oxo-4-phenylpiperidine-1-carboxylate

• ChemBase ID: 253728
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: C(=O)(N1CC(=O)C(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-10-9-13(14(18)11-17)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
• InChIKey: MBZIXYGSCLOCQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-4-phenylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-4-phenylpiperidine-1-carboxylate
• Synonyms: tert-butyl 3-oxo-4-phenylpiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD02179156
• PubChem SID: 164309638
• PubChem CID: 16227992

CALCULATED PROPERTIES

• Acid pKa: 14.825064
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8017166
• LogD (pH = 7.4): 2.8017166
• Log P: 2.8017166
• Molar Refractivity: 76.889 cm^3
• Polarizability: 29.987328 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.197

Product Information

• Purity: 95%