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

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R’)H, R = organyl group and R’= aryl group.

N-arylamides

Organic compounds

Organonitrogen compounds

N-arylamides

Calculated Property

kind Value Source
logP 1.22 ALOGPS
logS -2.5 ALOGPS
Water Solubility 7.28e-01 g/l ALOGPS
logP 1.5 ChemAxon
IUPAC Name (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid ChemAxon
Traditional IUPAC Name (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid ChemAxon
Molecular Weight 241.1909 ChemAxon
Monoisotopic Weight 241.055049569 ChemAxon
SMILES [H][C@@]1(C[C@@]1([H])C(=O)NC1=CC(F)=CC=C1F)C(O)=O ChemAxon
Molecular Formula C11H9F2NO3 ChemAxon
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 ChemAxon
InChIKey InChIKey=QTWGHTBKFVANGX-RQJHMYQMSA-N ChemAxon
Polar Surface Area (PSA) 66.4 ChemAxon
Refractivity 54.99 ChemAxon
Polarizability 20.46 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 3.52 ChemAxon
pKa (strongest basic) -4.5 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Beta-lactamase : in Escherichia coli