1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 41022
• Molecular Formular: C12H12FNO4
• Molecular Mass: 253.2263832
• Monoisotopic Mass: 253.07503609
• SMILES: N1(C(=O)c2ccc(cc2)F)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H12FNO4/c13-8-3-1-7(2-4-8)11(16)14-6-9(15)5-10(14)12(17)18/h1-4,9-10,15H,5-6H2,(H,17,18)
• InChIKey: ZQKMWRGUSKTUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-Fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid 97%; 1-[(4-fluorophenyl)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid; 1-(4-Fluorobenzoyl)-4-hydroxy-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD00202775
• PubChem SID: 162045785
• PubChem CID: 2774420

CALCULATED PROPERTIES

• Acid pKa: 3.3225012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7995378
• LogD (pH = 7.4): -3.0592659
• Log P: 0.36197963
• Molar Refractivity: 59.835 cm^3
• Polarizability: 22.631725 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 208 °C; 205-208°C; 207 - 208°C
• Hydrophobicity(logP): 0.321

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%