tert-butyl 2-benzyl-4-oxopiperidine-1-carboxylate

• ChemBase ID: 288362
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: O=C1CC(Cc2ccccc2)N(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C1CCN(C(C1)Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-10-9-15(19)12-14(18)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
• InChIKey: LQBXEVOJCOQNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-benzyl-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-benzyl-4-oxopiperidine-1-carboxylate
• Synonyms: 1-Boc-2-Benzyl-4-piperidinone

Database IDs

• CAS Number: 193480-28-3
• MDL Number: MFCD04035610
• PubChem SID: 180673893
• PubChem CID: 18319921

CALCULATED PROPERTIES

• Acid pKa: 18.571356
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1461792
• LogD (pH = 7.4): 3.1461792
• Log P: 3.1461792
• Molar Refractivity: 81.2017 cm^3
• Polarizability: 31.828707 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%