methyl 1-sulfamoylpiperidine-4-carboxylate

• ChemBase ID: 254199
• Molecular Formular: C7H14N2O4S
• Molecular Mass: 222.26206
• Monoisotopic Mass: 222.06742794
• SMILES: S(=O)(=O)(N1CCC(C(=O)OC)CC1)N
• Canonical SMILES: COC(=O)C1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C7H14N2O4S/c1-13-7(10)6-2-4-9(5-3-6)14(8,11)12/h6H,2-5H2,1H3,(H2,8,11,12)
• InChIKey: VYJMPDNQCNOVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-sulfamoylpiperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-sulfamoylpiperidine-4-carboxylate
• Synonyms: methyl 1-(aminosulfonyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD09802104
• PubChem SID: 164310109
• PubChem CID: 25323924

CALCULATED PROPERTIES

• Acid pKa: 11.436696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3249475
• LogD (pH = 7.4): -1.3249824
• Log P: -1.3249471
• Molar Refractivity: 49.786 cm^3
• Polarizability: 20.649212 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%