tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate

• ChemBase ID: 240669
• Molecular Formular: C9H18N2O4S
• Molecular Mass: 250.31522
• Monoisotopic Mass: 250.09872807
• SMILES: S(=O)(=O)(C1CN(C(=O)OC(C)(C)C)CC1)N
• Canonical SMILES: O=C(N1CCC(C1)S(=O)(=O)N)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3,(H2,10,13,14)
• InChIKey: AGBDEMSPPIPSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD22392191
• PubChem SID: 164296579
• PubChem CID: 66589252

CALCULATED PROPERTIES

• Acid pKa: 11.080858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36388057
• LogD (pH = 7.4): -0.3639598
• Log P: -0.36387956
• Molar Refractivity: 58.6006 cm^3
• Polarizability: 23.924063 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%