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

• ChemBase ID: 92437
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1(C(CC(=O)CC1)CC)C(=O)OC(C)(C)C
• Canonical SMILES: CCC1CC(=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-5-9-8-10(14)6-7-13(9)11(15)16-12(2,3)4/h9H,5-8H2,1-4H3
• InChIKey: GJZHXLNQQNAXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-ethyl-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-ethyl-4-oxopiperidine-1-carboxylate
• Synonyms: tert-Butyl 2-ethyl-4-oxopiperidine-1-carboxylate; 2-Ethyl-4-oxopiperidine, N-BOC protected 97%

Database IDs

• CAS Number: 324769-07-5
• MDL Number: MFCD07367729
• PubChem SID: 162079135
• PubChem CID: 22495585

CALCULATED PROPERTIES

• Acid pKa: 18.740946
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0123754
• LogD (pH = 7.4): 2.0123754
• Log P: 2.0123754
• Molar Refractivity: 61.1067 cm^3
• Polarizability: 24.098007 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