tert-butyl 3-(methanesulfonyloxy)azetidine-1-carboxylate

• ChemBase ID: 39840
• Molecular Formular: C9H17NO5S
• Molecular Mass: 251.29998
• Monoisotopic Mass: 251.08274365
• SMILES: S(=O)(=O)(OC1CN(C(=O)OC(C)(C)C)C1)C
• Canonical SMILES: O=C(N1CC(C1)OS(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C9H17NO5S/c1-9(2,3)14-8(11)10-5-7(6-10)15-16(4,12)13/h7H,5-6H2,1-4H3
• InChIKey: XXBDTKYKFFIAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(methanesulfonyloxy)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(methanesulfonyloxy)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-[(methylsulfonyl)oxy]-1-azetanecarboxylate; 1-Boc-3-Methanesulfonyloxyazetidine; tert-butyl 3-(methanesulfonyloxy)azetidine-1-carboxylate

Database IDs

• CAS Number: 141699-58-3
• MDL Number: MFCD05664832
• PubChem SID: 161003147
• PubChem CID: 10753243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22461893
• LogD (pH = 7.4): 0.22461893
• Log P: 0.22461893
• Molar Refractivity: 56.4345 cm^3
• Polarizability: 23.513443 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65 - 67°C; 65-67°C
• Hydrophobicity(logP): 1.817

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%