tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate

• ChemBase ID: 309223
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1(C(=O)OC(C)(C)C)C(CC(=O)CC1)(C)C
• Canonical SMILES: O=C1CCN(C(C1)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-9(14)8-12(13,4)5/h6-8H2,1-5H3
• InChIKey: DFWLCLMWDGTEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate
• Synonyms: tert-butyl 2,2-dimethyl-4-oxo-1-piperidinecarboxylate

Database IDs

• CAS Number: 346593-03-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7704296
• LogD (pH = 7.4): 1.7704296
• Log P: 1.7704296
• Molar Refractivity: 61.2209 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 46.61 Å^2