1-tert-butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate

• ChemBase ID: 288110
• Molecular Formular: C12H19NO5
• Molecular Mass: 257.28296
• Monoisotopic Mass: 257.12632271
• SMILES: COC(=O)C1CC(=O)CCN1C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CC(=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h9H,5-7H2,1-4H3
• InChIKey: ROHLQPZIUYTLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate
• Synonyms: 1-tert-Butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate; METHYL 1-BOC-4-OXOPIPERIDINE-2-CARBOXYLATE

Database IDs

• CAS Number: 81357-18-8; 756486-14-3
• MDL Number: MFCD09842531
• PubChem SID: 180673641
• PubChem CID: 10400214

CALCULATED PROPERTIES

• Acid pKa: 16.012564
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90911156
• LogD (pH = 7.4): 0.90911156
• Log P: 0.90911156
• Molar Refractivity: 62.7629 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+%; 98%