1-methyl-5-oxo-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 277086
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: C1(C(N(C(=O)C1)C)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1cccs1)C
• InChI: InChI=1S/C10H11NO3S/c1-11-8(12)5-6(10(13)14)9(11)7-3-2-4-15-7/h2-4,6,9H,5H2,1H3,(H,13,14)
• InChIKey: AAPFIMRYQDNKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-oxo-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-oxo-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-methyl-5-oxo-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07380190
• PubChem SID: 164332996
• PubChem CID: 54594485

CALCULATED PROPERTIES

• Acid pKa: 4.529184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29390627
• LogD (pH = 7.4): -2.0653942
• Log P: 0.7198403
• Molar Refractivity: 54.4132 cm^3
• Polarizability: 21.130089 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%