2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid

• ChemBase ID: 801026
• Molecular Formular: C13H14FNO3
• Molecular Mass: 251.2535632
• Monoisotopic Mass: 251.09577153
• SMILES: C(C(=O)O)(N1CCC(=O)CC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)N1CCC(=O)CC1
• InChI: InChI=1S/C13H14FNO3/c14-10-3-1-9(2-4-10)12(13(17)18)15-7-5-11(16)6-8-15/h1-4,12H,5-8H2,(H,17,18)
• InChIKey: BDORXXXEFSZGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-fluorophenyl)(4-oxopiperidin-1-yl)acetic acid
• Synonyms: (4-Fluoro-phenyl)-(4-oxo-piperidin-1-yl)-acetic acid

Database IDs

• CAS Number: 886363-63-9

CALCULATED PROPERTIES

• Acid pKa: 1.1639173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7231053
• LogD (pH = 7.4): -1.419895
• Log P: -0.688522
• Molar Refractivity: 63.1224 cm^3
• Polarizability: 24.326742 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%