1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 263239
• Molecular Formular: C14H14FNO4
• Molecular Mass: 279.2636632
• Monoisotopic Mass: 279.09068615
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)/C=C/c1ccc(F)cc1
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C14H14FNO4/c15-10-4-1-9(2-5-10)3-6-13(18)16-8-11(17)7-12(16)14(19)20/h1-6,11-12,17H,7-8H2,(H,19,20)/b6-3+
• InChIKey: SDLSFNVVWHPYMT-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-[3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09930818
• PubChem SID: 164319149
• PubChem CID: 24692485

CALCULATED PROPERTIES

• Acid pKa: 3.5159528
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1109141
• LogD (pH = 7.4): -2.503895
• Log P: 0.86723715
• Molar Refractivity: 69.5807 cm^3
• Polarizability: 26.282082 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%