tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 36158
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C12C(O1)CN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(N1CC2C(C1)O2)OC(C)(C)C
• InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(11)10-4-6-7(5-10)12-6/h6-7H,4-5H2,1-3H3
• InChIKey: NXZIGGBPLGAPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: tert-Butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

Database IDs

• CAS Number: 114214-49-2
• MDL Number: MFCD08691407
• PubChem SID: 160999465
• PubChem CID: 10103880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8198233
• LogD (pH = 7.4): 0.8198233
• Log P: 0.8198233
• Molar Refractivity: 46.1344 cm^3
• Polarizability: 18.500322 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.225

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%