tert-butyl 4-(azetidine-3-sulfonyl)piperazine-1-carboxylate

• ChemBase ID: 284569
• Molecular Formular: C12H23N3O4S
• Molecular Mass: 305.39372
• Monoisotopic Mass: 305.14092723
• SMILES: S(=O)(=O)(N1CCN(C(=O)OC(C)(C)C)CC1)C1CNC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C1CNC1)OC(C)(C)C
• InChI: InChI=1S/C12H23N3O4S/c1-12(2,3)19-11(16)14-4-6-15(7-5-14)20(17,18)10-8-13-9-10/h10,13H,4-9H2,1-3H3
• InChIKey: FOAFVBYHCRHASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(azetidine-3-sulfonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(azetidine-3-sulfonyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(azetidine-3-sulfonyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD21602459
• PubChem SID: 180670100
• PubChem CID: 72040054

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0576184
• LogD (pH = 7.4): -1.3248484
• Log P: -0.5124155
• Molar Refractivity: 74.284 cm^3
• Polarizability: 30.215338 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%