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

• ChemBase ID: 269547
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: N1(C(C(=O)O)CSC1)C(=O)C1CCC1
• Canonical SMILES: OC(=O)C1CSCN1C(=O)C1CCC1
• InChI: InChI=1S/C9H13NO3S/c11-8(6-2-1-3-6)10-5-14-4-7(10)9(12)13/h6-7H,1-5H2,(H,12,13)
• InChIKey: AQJBTFLUVKYQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09929991
• PubChem SID: 164325457
• PubChem CID: 24691705

CALCULATED PROPERTIES

• Acid pKa: 3.8059926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0988417
• LogD (pH = 7.4): -2.6620524
• Log P: 0.5975696
• Molar Refractivity: 52.3902 cm^3
• Polarizability: 20.724617 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.099

Product Information

• Purity: 95%