tert-butyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate

• ChemBase ID: 52579
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C1CN(CC(C1=O)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=O)C(C1)(C)C)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-9(14)12(4,5)8-13/h6-8H2,1-5H3
• InChIKey: MXCAGVCUIHYAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
• Synonyms: tert-Butyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3,3-dimethyl-4-oxopiperidine

Database IDs

• CAS Number: 324769-06-4
• MDL Number: MFCD09880282
• PubChem SID: 162057342
• PubChem CID: 22278899

CALCULATED PROPERTIES

• Acid pKa: 18.679749
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1722784
• LogD (pH = 7.4): 2.1722784
• Log P: 2.1722784
• Molar Refractivity: 61.2394 cm^3
• Polarizability: 24.098007 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%; 95+%; 97%