1-sulfamoylpyrrolidine-2-carboxylic acid

• ChemBase ID: 257890
• Molecular Formular: C5H10N2O4S
• Molecular Mass: 194.2089
• Monoisotopic Mass: 194.03612781
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)N
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)N
• InChI: InChI=1S/C5H10N2O4S/c6-12(10,11)7-3-1-2-4(7)5(8)9/h4H,1-3H2,(H,8,9)(H2,6,10,11)
• InChIKey: UQCTZBOHQSJXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sulfamoylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-sulfamoylpyrrolidine-2-carboxylic acid
• Synonyms: 1-(aminosulfonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09935262
• PubChem SID: 164313800
• PubChem CID: 24696590

CALCULATED PROPERTIES

• Acid pKa: 3.17284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.75098
• LogD (pH = 7.4): -4.898414
• Log P: -1.4482148
• Molar Refractivity: 40.0059 cm^3
• Polarizability: 16.798658 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): -0.074

Product Information

• Purity: 95%