2-tert-butyl 3,3-diethyl oxaziridine-2,3,3-tricarboxylate

• ChemBase ID: 64084
• Molecular Formular: C12H19NO7
• Molecular Mass: 289.28176
• Monoisotopic Mass: 289.11615195
• SMILES: C(=O)(C1(C(=O)OCC)N(O1)C(=O)OC(C)(C)C)OCC
• Canonical SMILES: CCOC(=O)C1(ON1C(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C12H19NO7/c1-6-17-8(14)12(9(15)18-7-2)13(20-12)10(16)19-11(3,4)5/h6-7H2,1-5H3
• InChIKey: IPVOKKLZOPXJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl 3,3-diethyl oxaziridine-2,3,3-tricarboxylate
• IUPAC Traditional name: 2-tert-butyl 3,3-diethyl oxaziridine-2,3,3-tricarboxylate
• Synonyms: O2-tert-Butyl-3,3-diethyl-2,3,3-oxaziridinetricarboxylate

Database IDs

• CAS Number: 462100-44-3
• MDL Number: MFCD20275208
• PubChem SID: 162029823
• PubChem CID: 11426268

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.200205
• LogD (pH = 7.4): 2.200205
• Log P: 2.200205
• Molar Refractivity: 65.4199 cm^3
• Polarizability: 26.471214 Å^3
• Polar Surface Area: 94.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%