8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylbutanoate hydrochloride

• ChemBase ID: 53476
• Molecular Formular: C18H26ClNO2
• Molecular Mass: 323.85754
• Monoisotopic Mass: 323.16520676
• SMILES: N1(C2CC(OC(=O)C(c3ccccc3)CC)CC1CC2)C.Cl
• Canonical SMILES: CCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C.Cl
• InChI: InChI=1S/C18H25NO2.ClH/c1-3-17(13-7-5-4-6-8-13)18(20)21-16-11-14-9-10-15(12-16)19(14)2;/h4-8,14-17H,3,9-12H2,1-2H3;1H
• InChIKey: VEUYDINLFCGWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylbutanoate hydrochloride
• IUPAC Traditional name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylbutanoate hydrochloride
• Synonyms: 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl-2-phenylbutanoate hydrochloride

Database IDs

• MDL Number: MFCD16885705
• PubChem SID: 162058239
• PubChem CID: 45382087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.054761764
• LogD (pH = 7.4): 1.3195957
• Log P: 3.2965808
• Molar Refractivity: 83.6427 cm^3
• Polarizability: 33.26482 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false