tert-butyl 3-acetylpiperidine-1-carboxylate

• ChemBase ID: 265551
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C(=O)(N1CC(C(=O)C)CCC1)OC(C)(C)C
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-9(14)10-6-5-7-13(8-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
• InChIKey: IIDISJMZFQAYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-acetylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-acetylpiperidine-1-carboxylate
• Synonyms: tert-butyl 3-acetylpiperidine-1-carboxylate; 3-ACETYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 858643-92-2
• MDL Number: MFCD09953372
• PubChem SID: 164321461
• PubChem CID: 25260002

CALCULATED PROPERTIES

• Acid pKa: 19.233658
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6489582
• LogD (pH = 7.4): 1.6489582
• Log P: 1.6489582
• Molar Refractivity: 61.4675 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%; 95+%; 96%; 98%