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

• ChemBase ID: 248204
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(N1CC(=O)C(CC1)C)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-8-5-6-12(7-9(8)13)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3
• InChIKey: SOJRRCWSZXYEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate
• Synonyms: tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11520576
• PubChem SID: 164304114
• PubChem CID: 21955120

CALCULATED PROPERTIES

• Acid pKa: 18.601852
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6679126
• LogD (pH = 7.4): 1.6679126
• Log P: 1.6679126
• Molar Refractivity: 56.794 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%