tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 253778
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1(C(=O)OC(C)(C)C)C2C(CC(C1)C2)N
• Canonical SMILES: NC1CC2CC1N(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-7-4-8(12)9(13)5-7/h7-9H,4-6,12H2,1-3H3
• InChIKey: WDLJVXLPYIOWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate

Database IDs

• MDL Number: MFCD09040750
• PubChem SID: 164309688
• PubChem CID: 16228789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2726984
• LogD (pH = 7.4): -1.2948161
• Log P: 0.7101023
• Molar Refractivity: 57.2597 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.439

Product Information

• Purity: 95%