tert-butyl 4-acetylpiperidine-1-carboxylate

• ChemBase ID: 54980
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1(CCC(CC1)C(=O)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
• InChIKey: HNVBBNZWMSTMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-acetylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-acetylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-acetylpiperidine-1-carboxylate; N-Boc-4-Acetypiperidine; 4-ACETYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 206989-61-9
• MDL Number: MFCD08437655
• PubChem SID: 162059743
• PubChem CID: 10987983

CALCULATED PROPERTIES

• Acid pKa: 19.332026
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4930508
• LogD (pH = 7.4): 1.4930508
• Log P: 1.4930508
• Molar Refractivity: 61.6215 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
• TSCA Listed: false

Product Information

• Purity: 94%; 95+%; 98%