1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 258425
• Molecular Formular: C13H14FNO4
• Molecular Mass: 267.2529632
• Monoisotopic Mass: 267.09068615
• SMILES: N1(C(=O)Cc2c(F)cccc2)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C13H14FNO4/c14-10-4-2-1-3-8(10)5-12(17)15-7-9(16)6-11(15)13(18)19/h1-4,9,11,16H,5-7H2,(H,18,19)
• InChIKey: VJRWGBYOEDUCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-[(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09732948
• PubChem SID: 164314335
• PubChem CID: 16786202

CALCULATED PROPERTIES

• Acid pKa: 3.6217873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5321913
• LogD (pH = 7.4): -2.9931672
• Log P: 0.342145
• Molar Refractivity: 63.8864 cm^3
• Polarizability: 24.645464 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.33

Product Information

• Purity: 95%