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

• ChemBase ID: 81401
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: O=C1CC(CN1Cc1cccs1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cccs1
• InChI: InChI=1S/C10H11NO3S/c12-9-4-7(10(13)14)5-11(9)6-8-2-1-3-15-8/h1-3,7H,4-6H2,(H,13,14)
• InChIKey: HNEDKCTVOYJYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-(2-thienylmethyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 175136-92-2
• MDL Number: MFCD00084927
• PubChem SID: 162068520
• PubChem CID: 614397

CALCULATED PROPERTIES

• Acid pKa: 4.5502663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3347298
• LogD (pH = 7.4): -2.1078272
• Log P: 0.6600732
• Molar Refractivity: 54.743 cm^3
• Polarizability: 21.13019 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-146°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%