tert-butyl 4-oxo-2-phenylpiperidine-1-carboxylate

• ChemBase ID: 68963
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: N1(C(CC(=O)CC1)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCN(C(C1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-10-9-13(18)11-14(17)12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3
• InChIKey: UMUHNUZMXNXCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-2-phenylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxo-2-phenylpiperidine-1-carboxylate
• Synonyms: 1-Boc-2-phenyl-4-piperidinone; 1-Boc-2-phenyl-piperidin-4-one

Database IDs

• CAS Number: 849928-30-9
• MDL Number: MFCD04035609
• PubChem SID: 162034693
• PubChem CID: 44558601

CALCULATED PROPERTIES

• Acid pKa: 18.605438
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8575182
• LogD (pH = 7.4): 2.8575182
• Log P: 2.8575182
• Molar Refractivity: 76.4467 cm^3
• Polarizability: 29.986113 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%