tert-butyl 3-[(methanesulfonyloxy)methyl]azetidine-1-carboxylate

• ChemBase ID: 59459
• Molecular Formular: C10H19NO5S
• Molecular Mass: 265.32656
• Monoisotopic Mass: 265.09839371
• SMILES: CS(=O)(=O)OCC1CN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(C1)COS(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C10H19NO5S/c1-10(2,3)16-9(12)11-5-8(6-11)7-15-17(4,13)14/h8H,5-7H2,1-4H3
• InChIKey: LVYVGVJPTGKRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(methanesulfonyloxy)methyl]azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(methanesulfonyloxy)methyl]azetidine-1-carboxylate
• Synonyms: tert-butyl 3-[(methanesulfonyloxy)methyl]azetidine-1-carboxylate; (1-(tert-Butoxycarbonyl)azetidin-3-yl)-methyl-methanesulfonate

Database IDs

• CAS Number: 142253-57-4
• MDL Number: MFCD16620807
• PubChem SID: 162064222
• PubChem CID: 21959416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2186377
• LogD (pH = 7.4): 0.2186377
• Log P: 0.2186377
• Molar Refractivity: 61.3217 cm^3
• Polarizability: 25.331835 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.177

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%