methyl 4-[(4-oxopiperidin-1-yl)methyl]benzoate

• ChemBase ID: 61472
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1(=O)CCN(CC1)Cc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(=O)CC1
• InChI: InChI=1S/C14H17NO3/c1-18-14(17)12-4-2-11(3-5-12)10-15-8-6-13(16)7-9-15/h2-5H,6-10H2,1H3
• InChIKey: KWNMPBHHMPXVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-oxopiperidin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(4-oxopiperidin-1-yl)methyl]benzoate
• Synonyms: Methyl 4-((4-oxopiperidin-1-yl)methyl)benzoate

Database IDs

• MDL Number: MFCD11052315
• PubChem SID: 162027213
• PubChem CID: 28829604

CALCULATED PROPERTIES

• Acid pKa: 17.958445
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0983927
• LogD (pH = 7.4): 1.8727355
• Log P: 1.9010829
• Molar Refractivity: 69.1014 cm^3
• Polarizability: 26.664202 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false