benzyl 4-oxo-2-(propan-2-yl)piperidine-1-carboxylate

• ChemBase ID: 43344
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: N1(C(=O)OCc2ccccc2)C(CC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCN(C(C1)C(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H21NO3/c1-12(2)15-10-14(18)8-9-17(15)16(19)20-11-13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3
• InChIKey: GTNFRKNOWTVLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-oxo-2-(propan-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-isopropyl-4-oxopiperidine-1-carboxylate
• Synonyms: Benzyl 4-oxo-2-(prop-2-yl)piperidine-1-carboxylate; 2-Isopropyl-4-oxopiperidine, N-CBZ protected; 2-Isopropylpiperidin-4-one, N-CBZ protected; Benzyl 2-isopropyl-4-oxotetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 952183-52-7
• MDL Number: MFCD08437612
• PubChem SID: 162048107
• PubChem CID: 24213826

CALCULATED PROPERTIES

• Acid pKa: 18.688915
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0478616
• LogD (pH = 7.4): 3.0478616
• Log P: 3.0478616
• Molar Refractivity: 76.3853 cm^3
• Polarizability: 29.984875 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%