2-(2-oxopiperidin-1-yl)-2-phenylacetic acid

• ChemBase ID: 269632
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(C(=O)O)c2ccccc2)C(=O)CCCC1
• Canonical SMILES: OC(=O)C(N1CCCCC1=O)c1ccccc1
• InChI: InChI=1S/C13H15NO3/c15-11-8-4-5-9-14(11)12(13(16)17)10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2,(H,16,17)
• InChIKey: CQHQRANYGPPLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopiperidin-1-yl)-2-phenylacetic acid
• IUPAC Traditional name: (2-oxopiperidin-1-yl)(phenyl)acetic acid
• Synonyms: 2-(2-oxopiperidin-1-yl)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD11214966
• PubChem SID: 164325542
• PubChem CID: 23245353

CALCULATED PROPERTIES

• Acid pKa: 3.9024057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.100331955
• LogD (pH = 7.4): -1.7093004
• Log P: 1.5030482
• Molar Refractivity: 62.1981 cm^3
• Polarizability: 24.221956 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.49

Product Information

• Purity: 95%