tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

• ChemBase ID: 61557
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(N1CC(C(=O)CC1)C)OC(C)(C)C
• Canonical SMILES: O=C1CCN(CC1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3
• InChIKey: VWSBNWIPICCWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate
• Synonyms: N-Boc-3-Methyl-4-piperidone; tert-Butyl 3-methyl-4-oxopiperidine-1-carboxylate; 1-BOC-3-METHYL-PIPERIDIN-4-ONE

Database IDs

• CAS Number: 181269-69-2
• MDL Number: MFCD08460962
• PubChem SID: 162027298
• PubChem CID: 22644642

CALCULATED PROPERTIES

• Acid pKa: 18.719193
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6162642
• LogD (pH = 7.4): 1.6162642
• Log P: 1.6162642
• Molar Refractivity: 56.7384 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 98%