3-cyclopentanecarbonyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 268471
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: N1(C(C(=O)O)CSC1)C(=O)C1CCCC1
• Canonical SMILES: OC(=O)C1CSCN1C(=O)C1CCCC1
• InChI: InChI=1S/C10H15NO3S/c12-9(7-3-1-2-4-7)11-6-15-5-8(11)10(13)14/h7-8H,1-6H2,(H,13,14)
• InChIKey: ZELXUMDRQDSOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentanecarbonyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-cyclopentanecarbonyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-cyclopentanecarbonyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09940315
• PubChem SID: 164324381
• PubChem CID: 24701245

CALCULATED PROPERTIES

• Acid pKa: 3.890211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5729993
• LogD (pH = 7.4): -2.1764858
• Log P: 1.0421382
• Molar Refractivity: 56.9912 cm^3
• Polarizability: 22.549759 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.658

Product Information

• Purity: 95%