1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 257866
• Molecular Formular: C13H13F2NO4
• Molecular Mass: 285.2434264
• Monoisotopic Mass: 285.08126434
• SMILES: C(=O)(N1C(C(=O)O)CCC1)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCCC1C(=O)O)F
• InChI: InChI=1S/C13H13F2NO4/c14-13(15)20-10-6-2-1-4-8(10)11(17)16-7-3-5-9(16)12(18)19/h1-2,4,6,9,13H,3,5,7H2,(H,18,19)
• InChIKey: QTAYEQHTTYYOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD02339988
• PubChem SID: 164313776
• PubChem CID: 20115093

CALCULATED PROPERTIES

• Acid pKa: 3.5736306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21526474
• LogD (pH = 7.4): -1.2160023
• Log P: 2.1360624
• Molar Refractivity: 64.7728 cm^3
• Polarizability: 24.383932 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.829

Product Information

• Purity: 95%