ethyl 1-sulfamoylpyrrolidine-2-carboxylate

• ChemBase ID: 267962
• Molecular Formular: C7H14N2O4S
• Molecular Mass: 222.26206
• Monoisotopic Mass: 222.06742794
• SMILES: S(=O)(=O)(N1C(C(=O)OCC)CCC1)N
• Canonical SMILES: CCOC(=O)C1CCCN1S(=O)(=O)N
• InChI: InChI=1S/C7H14N2O4S/c1-2-13-7(10)6-4-3-5-9(6)14(8,11)12/h6H,2-5H2,1H3,(H2,8,11,12)
• InChIKey: JTVSCILRYKVTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-sulfamoylpyrrolidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-sulfamoylpyrrolidine-2-carboxylate
• Synonyms: ethyl 1-sulfamoylpyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD11649750
• PubChem SID: 164323872
• PubChem CID: 43362365

CALCULATED PROPERTIES

• Acid pKa: 10.865663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9455144
• LogD (pH = 7.4): -0.9456444
• Log P: -0.9455127
• Molar Refractivity: 49.5236 cm^3
• Polarizability: 20.649212 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.811

Product Information

• Purity: 95%