ethyl 2-(1-benzyl-2-oxopiperidin-4-yl)acetate

• ChemBase ID: 63708
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: C1(=O)N(CCC(C1)CC(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CC1CCN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C16H21NO3/c1-2-20-16(19)11-14-8-9-17(15(18)10-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
• InChIKey: DDIHKSWIKSZMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-benzyl-2-oxopiperidin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-benzyl-2-oxopiperidin-4-yl)acetate
• Synonyms: Ethyl 2-(1-benzyl-2-oxo-4-piperidyl)acetate

Database IDs

• CAS Number: 1198285-41-4
• MDL Number: MFCD12912607
• PubChem SID: 162029447
• PubChem CID: 49760082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7271563
• LogD (pH = 7.4): 1.7271565
• Log P: 1.7271565
• Molar Refractivity: 76.7009 cm^3
• Polarizability: 29.986656 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%