methyl 3-(4-ethylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase ID: 129323
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: CCc1ccc(cc1)C1C(C(=O)OC)C2CCC(C1)N2C
• Canonical SMILES: COC(=O)C1C2CCC(N2C)CC1c1ccc(cc1)CC
• InChI: InChI=1S/C18H25NO2/c1-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19(14)2)17(15)18(20)21-3/h5-8,14-17H,4,9-11H2,1-3H3
• InChIKey: UAMCGXVVAUEEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-ethylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-ethylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• Synonyms: RTI-83

Database IDs

• CAS Number: 155337-52-3
• PubChem SID: 162223617
• PubChem CID: 22896888; 9882384
• Wikipedia Title: RTI-83

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14489314
• LogD (pH = 7.4): 1.5751908
• Log P: 3.4692264
• Molar Refractivity: 84.1523 cm^3
• Polarizability: 33.186676 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true