tert-butyl 4-oxo-2-(propan-2-yl)piperidine-1-carboxylate

• ChemBase ID: 92436
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: N1(C(CC(=O)CC1)C(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCN(C(C1)C(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO3/c1-9(2)11-8-10(15)6-7-14(11)12(16)17-13(3,4)5/h9,11H,6-8H2,1-5H3
• InChIKey: GEHRUAIXGSWYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-2-(propan-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-isopropyl-4-oxopiperidine-1-carboxylate
• Synonyms: tert-Butyl 2-isopropyl-4-oxopiperidine-1-carboxylate; 2-Isopropyl-4-oxopiperidine, N-BOC protected 97%

Database IDs

• CAS Number: 313950-41-3
• MDL Number: MFCD07367731
• PubChem SID: 162079134
• PubChem CID: 44119795

CALCULATED PROPERTIES

• Acid pKa: 18.688913
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3773482
• LogD (pH = 7.4): 2.3773482
• Log P: 2.3773482
• Molar Refractivity: 65.5783 cm^3
• Polarizability: 25.933228 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold