1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 263100
• Molecular Formular: C14H15F2NO4
• Molecular Mass: 299.2700064
• Monoisotopic Mass: 299.09691441
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H15F2NO4/c15-10-3-1-8(5-11(10)16)2-4-13(19)17-7-9(18)6-12(17)14(20)21/h1,3,5,9,12,18H,2,4,6-7H2,(H,20,21)
• InChIKey: SLXNPTKARGECMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13195970
• PubChem SID: 164319010
• PubChem CID: 43171350

CALCULATED PROPERTIES

• Acid pKa: 3.4319878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1275549
• LogD (pH = 7.4): -2.4651942
• Log P: 0.9294156
• Molar Refractivity: 68.7038 cm^3
• Polarizability: 26.26863 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%