tert-butyl (1R,5S,6R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 309507
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: [C@@H]12[C@@H]([C@H]1C=O)CN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-4-7-8(5-12)9(7)6-13/h6-9H,4-5H2,1-3H3/t7-,8+,9+
• InChIKey: NZZFUILVSGRYMR-BRPSZJMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R,5S,6R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: tert-butyl (1R,5S,6R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: tert-butyl rac-(1R,5S,6r)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

Database IDs

• CAS Number: 419572-19-3
• MDL Number: MFCD18782860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3818914
• LogD (pH = 7.4): 0.3818914
• Log P: 0.3818914
• Molar Refractivity: 55.084 cm^3
• Polarizability: 21.549036 Å^3
• Polar Surface Area: 46.61 Å^2