ethyl 1-({[(tert-butoxy)carbonyl]amino}sulfonyl)piperidine-4-carboxylate

• ChemBase ID: 44379
• Molecular Formular: C13H24N2O6S
• Molecular Mass: 336.40446
• Monoisotopic Mass: 336.1355075
• SMILES: S(=O)(=O)(NC(=O)OC(C)(C)C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O6S/c1-5-20-11(16)10-6-8-15(9-7-10)22(18,19)14-12(17)21-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)
• InChIKey: HWLHFRDIBQJGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-({[(tert-butoxy)carbonyl]amino}sulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(tert-butoxycarbonyl)aminosulfonyl]piperidine-4-carboxylate
• Synonyms: Ethyl 1-{[(tert-butoxycarbonyl)amino]sulphonyl}piperidine-4-carboxylate; 4-(Ethoxycarbonyl)piperidine-1-sulphonamide, N-BOC protected; Ethyl 1-{[(tert-butoxycarbonyl)amino]sulfonyl}-4-piperidinecarboxylate

Database IDs

• CAS Number: 1000018-25-6
• MDL Number: MFCD09864838
• PubChem SID: 162049142
• PubChem CID: 42544151

CALCULATED PROPERTIES

• Acid pKa: 2.8181787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24242122
• LogD (pH = 7.4): -0.24913803
• Log P: 0.69372
• Molar Refractivity: 79.5297 cm^3
• Polarizability: 32.470013 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%