1-benzyl-4-hydroxy-4-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 261793
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: C1(C(CN(C1=O)Cc1ccccc1)C(=O)O)(c1nc(cs1)C)O
• Canonical SMILES: OC(=O)C1CN(C(=O)C1(O)c1scc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C16H16N2O4S/c1-10-9-23-14(17-10)16(22)12(13(19)20)8-18(15(16)21)7-11-5-3-2-4-6-11/h2-6,9,12,22H,7-8H2,1H3,(H,19,20)
• InChIKey: URQDNBNFAAJOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-hydroxy-4-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4-hydroxy-4-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-benzyl-4-hydroxy-4-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12912990
• PubChem SID: 164317703
• PubChem CID: 45791897

CALCULATED PROPERTIES

• Acid pKa: 4.287734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23772097
• LogD (pH = 7.4): -1.9731841
• Log P: 1.0001723
• Molar Refractivity: 83.0457 cm^3
• Polarizability: 32.211502 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.488

Product Information

• Purity: 95%