(4R)-3-(ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 796116
• Molecular Formular: C7H11NO4S
• Molecular Mass: 205.23154
• Monoisotopic Mass: 205.04087884
• SMILES: S1CN([C@@H](C1)C(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CSC[C@H]1C(=O)O
• InChI: InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1
• InChIKey: XBJWOGLKABXFJE-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-3-(ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-3-(ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (R)-3-(Ethoxycarbonyl)thiazolidine-4-carboxylic acid

Database IDs

• CAS Number: 122946-43-4

CALCULATED PROPERTIES

• Acid pKa: 3.6201336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5266278
• LogD (pH = 7.4): -2.9866035
• Log P: 0.3493038
• Molar Refractivity: 46.7622 cm^3
• Polarizability: 18.546125 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%