5-(pyrrolidin-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 306850
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: s1c(ccc1C1NCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C9H11NO2S/c11-9(12)8-4-3-7(13-8)6-2-1-5-10-6/h3-4,6,10H,1-2,5H2,(H,11,12)
• InChIKey: GTPRCVGAXQLEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(pyrrolidin-2-yl)thiophene-2-carboxylic acid
• Synonyms: 5-pyrrolidin-2-ylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08059777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.77205294
• LogD (pH = 7.4): -0.77203923
• Log P: -0.771635
• Molar Refractivity: 50.4474 cm^3
• Polarizability: 19.53197 Å^3
• Polar Surface Area: 49.33 Å^2