tert-butyl 3-amino-9-azabicyclo[3.3.1]nonane-9-carboxylate

• ChemBase ID: 799343
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C12N(C(CC(C1)N)CCC2)C(=O)OC(C)(C)C
• Canonical SMILES: NC1CC2CCCC(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-10-5-4-6-11(15)8-9(14)7-10/h9-11H,4-8,14H2,1-3H3
• InChIKey: WVEPNZWEHKIHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-9-azabicyclo[3.3.1]nonane-9-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-9-azabicyclo[3.3.1]nonane-9-carboxylate
• Synonyms: 3-Amino-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 202797-03-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7458385
• LogD (pH = 7.4): -1.1649778
• Log P: 1.2713927
• Molar Refractivity: 66.5527 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%