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

• ChemBase ID: 288256
• Molecular Formular: C12H19NO5
• Molecular Mass: 257.28296
• Monoisotopic Mass: 257.12632271
• SMILES: COC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-6-5-8(9(14)7-13)10(15)17-4/h8H,5-7H2,1-4H3
• InChIKey: MVZLAUYYGDJPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-methyl 3-oxopiperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-methyl 3-oxopiperidine-1,4-dicarboxylate
• Synonyms: 1-tert-Butyl 4-methyl 3-oxopiperidine-1,4-dicarboxylate

Database IDs

• CAS Number: 220223-46-1
• MDL Number: MFCD12198882
• PubChem SID: 180673787
• PubChem CID: 10515290

CALCULATED PROPERTIES

• Acid pKa: 9.565212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2387955
• LogD (pH = 7.4): 1.2358977
• Log P: 1.0054994
• Molar Refractivity: 63.2803 cm^3
• Polarizability: 24.95856 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%