benzyl 4-({[(tert-butoxy)carbonyl]amino}sulfonyl)piperazine-1-carboxylate

• ChemBase ID: 44373
• Molecular Formular: C17H25N3O6S
• Molecular Mass: 399.4619
• Monoisotopic Mass: 399.14640654
• SMILES: S(=O)(=O)(NC(=O)OC(C)(C)C)N1CCN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)NC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C17H25N3O6S/c1-17(2,3)26-15(21)18-27(23,24)20-11-9-19(10-12-20)16(22)25-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,21)
• InChIKey: KUDXQVYDLHKECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-({[(tert-butoxy)carbonyl]amino}sulfonyl)piperazine-1-carboxylate
• IUPAC Traditional name: benzyl 4-[(tert-butoxycarbonyl)aminosulfonyl]piperazine-1-carboxylate
• Synonyms: Benzyl 4-{[(tert-butoxycarbonyl)amino]sulphonyl}piperazine-1-carboxylate; Piperazine-1-sulphonamide, N1-BOC N4-CBZ protected; Benzyl 4-{[(tert-butoxycarbonyl)amino]-sulfonyl}tetrahydro-1(2H)-pyrazinecarboxylate; benzyl 4-{[(tert-butoxycarbonyl)amino]sulfonyl}tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• CAS Number: 1000018-21-2
• MDL Number: MFCD09864831
• PubChem SID: 162049136
• PubChem CID: 42544146

CALCULATED PROPERTIES

• Acid pKa: 2.8037608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59946537
• LogD (pH = 7.4): 0.5928265
• Log P: 1.5356854
• Molar Refractivity: 98.1876 cm^3
• Polarizability: 39.46631 Å^3
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 110 °C; 98-110°C

Safety Information

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

Product Information

• Purity: >95%