1-benzyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate

• ChemBase ID: 70462
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: N1(CC(C(=O)CC1)C(=O)OCC)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CN(CCC1=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H19NO5/c1-2-21-15(19)13-10-17(9-8-14(13)18)16(20)22-11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
• InChIKey: DYBIHRBNPRCTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-benzyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate
• Synonyms: 1-Benzyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate; 4-OXO-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-BENZYL ESTER 3-ETHYL ESTER

Database IDs

• CAS Number: 154548-45-5
• PubChem SID: 162036178
• PubChem CID: 44607763

CALCULATED PROPERTIES

• Acid pKa: 10.329937
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9811659
• LogD (pH = 7.4): 1.9806691
• Log P: 1.9811723
• Molar Refractivity: 78.7803 cm^3
• Polarizability: 30.802986 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%