1-tert-butyl 3-methyl 3-methyl-4-oxopiperidine-1,3-dicarboxylate

• ChemBase ID: 288017
• Molecular Formular: C13H21NO5
• Molecular Mass: 271.30954
• Monoisotopic Mass: 271.14197278
• SMILES: COC(=O)C1(C)CN(CCC1=O)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1(C)CN(CCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-7-6-9(15)13(4,8-14)10(16)18-5/h6-8H2,1-5H3
• InChIKey: IDSNQTJSDFUAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl 3-methyl-4-oxopiperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl 3-methyl-4-oxopiperidine-1,3-dicarboxylate
• Synonyms: Methyl 1-Boc-3-methyl-4-oxo-piperidine-3-carboxylate

Database IDs

• CAS Number: 193274-53-2
• MDL Number: MFCD11506200
• PubChem SID: 180673548
• PubChem CID: 66758517

CALCULATED PROPERTIES

• Acid pKa: 17.691156
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5098652
• LogD (pH = 7.4): 1.5098652
• Log P: 1.5098652
• Molar Refractivity: 67.7257 cm^3
• Polarizability: 26.782541 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%