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

• ChemBase ID: 67184
• Molecular Formular: C12H19NO5
• Molecular Mass: 257.28296
• Monoisotopic Mass: 257.12632271
• SMILES: N1(CC(C(=O)CC1)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CN(CCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4/h8H,5-7H2,1-4H3
• InChIKey: HBWUTYLVFYVXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 161491-24-3
• MDL Number: MFCD08752608
• PubChem SID: 162032920
• PubChem CID: 11276893

CALCULATED PROPERTIES

• Acid pKa: 10.579643
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9538473
• LogD (pH = 7.4): 0.9535677
• Log P: 0.95385087
• Molar Refractivity: 63.2247 cm^3
• Polarizability: 24.95856 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%