(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 5442
• Molecular Formular: C11H9F2NO3
• Molecular Mass: 241.1908664
• Monoisotopic Mass: 241.05504959
• SMILES: Fc1ccc(F)c(c1)NC(=O)[C@H]1[C@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
• InChIKey: QTWGHTBKFVANGX-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
• Synonyms: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid

Database IDs

• PubChem SID: 99444279; 160968870
• PubChem CID: 7100107

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5241241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46956968
• LogD (pH = 7.4): -1.8691643
• Log P: 1.4989008
• Molar Refractivity: 54.9929 cm^3
• Polarizability: 20.141111 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.22
• LOG S: -2.52
• Solubility (Water): 7.28e-01 g/l

DETAILS

DrugBank - DB07808

Drug information: experimental