(4R)-2-[3-(difluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 122752
• Molecular Formular: C11H11F2NO3S
• Molecular Mass: 275.2717464
• Monoisotopic Mass: 275.04277066
• SMILES: N1[C@H](C(=O)O)CSC1c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C1SC[C@H](N1)C(=O)O)F
• InChI: InChI=1S/C11H11F2NO3S/c12-11(13)17-7-3-1-2-6(4-7)9-14-8(5-18-9)10(15)16/h1-4,8-9,11,14H,5H2,(H,15,16)/t8-,9?/m0/s1
• InChIKey: MKELJKCVNKLGPM-IENPIDJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-[3-(difluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-2-[3-(difluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4R)-2-(3-(difluoromethoxy)phenyl)thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 162217105
• PubChem CID: 17571656

CALCULATED PROPERTIES

• Acid pKa: 2.797593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24295013
• LogD (pH = 7.4): -0.48183167
• Log P: 0.2644842
• Molar Refractivity: 61.7435 cm^3
• Polarizability: 24.196932 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true