ethyl 1-benzyl-2,4-dioxopiperidine-3-carboxylate

• ChemBase ID: 63985
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: C(C)OC(=O)C1C(=O)CCN(Cc2ccccc2)C1=O
• Canonical SMILES: CCOC(=O)C1C(=O)CCN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C15H17NO4/c1-2-20-15(19)13-12(17)8-9-16(14(13)18)10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
• InChIKey: UHKZGSSYNVLIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-2,4-dioxopiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-2,4-dioxopiperidine-3-carboxylate
• Synonyms: Ethyl 1-benzyl-2,4-dioxopiperidine-3-carboxylate

Database IDs

• CAS Number: 198417-15-1
• MDL Number: MFCD00030997
• PubChem SID: 162029724
• PubChem CID: 15811873

CALCULATED PROPERTIES

• Acid pKa: 3.19976
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.116875835
• LogD (pH = 7.4): -0.32334167
• Log P: 1.5391135
• Molar Refractivity: 72.7168 cm^3
• Polarizability: 28.246687 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%