tert-butyl 5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 253779
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1(C(=O)OC(C)(C)C)C2CC(C(C1)C2)N
• Canonical SMILES: NC1CC2CC1CN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-7-4-8(13)5-9(7)12/h7-9H,4-6,12H2,1-3H3
• InChIKey: HGLKMYOTFGKEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: tert-butyl 5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate

Database IDs

• MDL Number: MFCD09040747
• PubChem SID: 164309689
• PubChem CID: 15434806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6517026
• LogD (pH = 7.4): -2.1020293
• Log P: 0.36705014
• Molar Refractivity: 57.4253 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): 1.16

Product Information

• Purity: 95%