(4R)-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 122753
• Molecular Formular: C11H12FNO3S
• Molecular Mass: 257.2812832
• Monoisotopic Mass: 257.05219247
• SMILES: C1(N[C@H](C(=O)O)CS1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1SC[C@H](N1)C(=O)O
• InChI: InChI=1S/C11H12FNO3S/c1-16-6-2-3-7(8(12)4-6)10-13-9(5-17-10)11(14)15/h2-4,9-10,13H,5H2,1H3,(H,14,15)/t9-,10?/m0/s1
• InChIKey: CGGAOBPCHVBSNG-RGURZIINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4R)-2-(2-fluoro-4-methoxyphenyl)thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 162217106
• PubChem CID: 17571657

CALCULATED PROPERTIES

• Acid pKa: 2.3349395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57272947
• LogD (pH = 7.4): -1.5268505
• Log P: -0.47130957
• Molar Refractivity: 61.951 cm^3
• Polarizability: 24.339344 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true