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

• ChemBase ID: 63432
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: O(C(=O)N1C[C@@H]2C(CN)[C@@H]2C1)C(C)(C)C
• Canonical SMILES: NCC1[C@@H]2[C@H]1CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-8-7(4-12)9(8)6-13/h7-9H,4-6,12H2,1-3H3/t7?,8-,9+
• InChIKey: BZUMXXCFQUZQAV-CBLAIPOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893566-16-0
• MDL Number: MFCD16294637
• PubChem SID: 162029171
• PubChem CID: 57415833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8756986
• LogD (pH = 7.4): -2.2507694
• Log P: 0.13917555
• Molar Refractivity: 57.8273 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%