2,4-dimethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate

• ChemBase ID: 63812
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: N1(CC(=O)C(C(=O)OC)CC1C(=O)OC)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)C1CC(C(=O)OC)C(=O)CN1C(=O)c1ccccc1
• InChI: InChI=1S/C16H17NO6/c1-22-15(20)11-8-12(16(21)23-2)17(9-13(11)18)14(19)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3
• InChIKey: KQXKRUDATDKFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
• Synonyms: Dimethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate

Database IDs

• CAS Number: 1255663-98-9
• MDL Number: MFCD18433658
• PubChem SID: 162029551
• PubChem CID: 66521689

CALCULATED PROPERTIES

• Acid pKa: 9.668748
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2555606
• LogD (pH = 7.4): 1.2532759
• Log P: 1.0222566
• Molar Refractivity: 79.1206 cm^3
• Polarizability: 30.72781 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%