tert-butyl 1-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

• ChemBase ID: 248509
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1(C2(CC(C1)C2)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NCC12CC(C1)CN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-6-8-4-11(13,5-8)7-12/h8H,4-7,12H2,1-3H3
• InChIKey: PORGHNCLXWCXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
• IUPAC Traditional name: tert-butyl 1-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
• Synonyms: tert-butyl 1-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

Database IDs

• MDL Number: MFCD17017103
• PubChem SID: 164304419
• PubChem CID: 53302244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3764834
• LogD (pH = 7.4): -1.2190876
• Log P: 0.57410395
• Molar Refractivity: 57.4791 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.499

Product Information

• Purity: null%