1-[2-(thiophen-2-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 262509
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: N1(C(=O)Cc2sccc2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)Cc1cccs1
• InChI: InChI=1S/C11H13NO3S/c13-10(7-8-3-2-6-16-8)12-5-1-4-9(12)11(14)15/h2-3,6,9H,1,4-5,7H2,(H,14,15)
• InChIKey: AAYIFEJNJRFLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(thiophen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-(thiophen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[2-(thiophen-2-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09734721
• PubChem SID: 164318419
• PubChem CID: 16787951

CALCULATED PROPERTIES

• Acid pKa: 4.2566404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.005212208
• LogD (pH = 7.4): -1.734108
• Log P: 1.260022
• Molar Refractivity: 59.242 cm^3
• Polarizability: 22.952772 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.288

Product Information

• Purity: 95%