(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(4-methoxyphenyl)acetate

• ChemBase ID: 186027
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N12[C@@H]([C@H](COC(=O)Cc3ccc(cc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)CC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27NO3/c1-22-17-9-7-15(8-10-17)13-19(21)23-14-16-5-4-12-20-11-3-2-6-18(16)20/h7-10,16,18H,2-6,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: IKCKHIMVLASZLO-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(4-methoxyphenyl)acetate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(4-methoxyphenyl)acetate

Database IDs

• PubChem SID: 164241937
• PubChem CID: 11873185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2816569
• LogD (pH = 7.4): 1.1567088
• Log P: 3.0383136
• Molar Refractivity: 90.5804 cm^3
• Polarizability: 35.77472 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds