(1R,5S)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate

• ChemBase ID: 190399
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: N1([C@@H]2CC(C[C@H]1CC2)OC(=O)c1cc(c(cc1)OC)OC)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C(=O)C
• InChI: InChI=1S/C18H23NO5/c1-11(20)19-13-5-6-14(19)10-15(9-13)24-18(21)12-4-7-16(22-2)17(8-12)23-3/h4,7-8,13-15H,5-6,9-10H2,1-3H3/t13-,14+,15?
• InChIKey: HZEOENYXYFFKIU-YIONKMFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: (1R,5S)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164246309
• PubChem CID: 738806

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4404107
• LogD (pH = 7.4): 1.4404123
• Log P: 1.4404123
• Molar Refractivity: 87.6134 cm^3
• Polarizability: 34.309067 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds