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

• ChemBase ID: 63101
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(=O)OC(C)(C)C)C(CC(=O)CC1)C
• Canonical SMILES: O=C1CCN(C(C1)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3
• InChIKey: HQMYWQCBINPHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate
• Synonyms: N-Boc-2-Methylpiperidone; tert-Butyl 2-Methyl-4-oxo-piperidine-1-carboxylate; tert-Butyl 2-Methyl-4-oxopiperidine-1-carboxylate; 2-Methyl-4-oxopiperidine, N-BOC protected; tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-2-methylpiperidin-4-one; 2-Methylpiperidin-4-one, N-BOC protected

Database IDs

• CAS Number: 190906-92-4
• MDL Number: MFCD04035608
• PubChem SID: 162028840
• PubChem CID: 12992764

CALCULATED PROPERTIES

• Acid pKa: 18.78372
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4898529
• LogD (pH = 7.4): 1.4898529
• Log P: 1.4898529
• Molar Refractivity: 56.5827 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: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%