tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

• ChemBase ID: 63601
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1[C@H]2O[C@H]2CN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)O2)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-4-7-8(6-11)13-7/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
• InChIKey: MMPWHAJQEZIIEH-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
• IUPAC Traditional name: tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
• Synonyms: tert-Butyl 7-oxa-3-aza-bicyclo[4.1.0]heptane-3-carboxylate

Database IDs

• CAS Number: 161157-50-2
• MDL Number: MFCD12407050
• PubChem SID: 162029340
• PubChem CID: 55273474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8797831
• LogD (pH = 7.4): 0.8797831
• Log P: 0.8797831
• Molar Refractivity: 50.9998 cm^3
• Polarizability: 20.328562 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%