tert-butyl 3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

• ChemBase ID: 262698
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C(=O)(N1C2CC(CC1CC2)NC)OC(C)(C)C
• Canonical SMILES: CNC1CC2CCC(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-10-5-6-11(15)8-9(7-10)14-4/h9-11,14H,5-8H2,1-4H3
• InChIKey: WVRGSCNPWBJQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: tert-butyl 3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
• Synonyms: tert-butyl 3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

Database IDs

• MDL Number: MFCD13290987
• PubChem SID: 164318608
• PubChem CID: 61238944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.973063
• LogD (pH = 7.4): -1.5409118
• Log P: 1.2594044
• Molar Refractivity: 66.7263 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%