2-[1-(4-bromo-3-fluorobenzoyl)pyrrolidin-2-yl]acetic acid

• ChemBase ID: 282668
• Molecular Formular: C13H13BrFNO3
• Molecular Mass: 330.1496232
• Monoisotopic Mass: 329.0062835
• SMILES: N1(C(=O)c2cc(c(cc2)Br)F)C(CC(=O)O)CCC1
• Canonical SMILES: OC(=O)CC1CCCN1C(=O)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C13H13BrFNO3/c14-10-4-3-8(6-11(10)15)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)
• InChIKey: QCCXWBYKZQRTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-bromo-3-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
• IUPAC Traditional name: [1-(4-bromo-3-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
• Synonyms: 2-{1-[(4-bromo-3-fluorophenyl)carbonyl]pyrrolidin-2-yl}acetic acid

Database IDs

• MDL Number: MFCD16509108
• PubChem SID: 180668199
• PubChem CID: 54595462

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3309479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20971937
• LogD (pH = 7.4): -1.0561268
• Log P: 2.3632534
• Molar Refractivity: 70.7642 cm^3
• Polarizability: 26.75849 Å^3
• Polar Surface Area: 57.61 Å^2

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.346

Product Information

• Purity: 95%