(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

• ChemBase ID: 189138
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: N12[C@@H]([C@H](COC(=O)/C=C/c3ccc(cc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27NO3/c1-23-18-10-7-16(8-11-18)9-12-20(22)24-15-17-5-4-14-21-13-3-2-6-19(17)21/h7-12,17,19H,2-6,13-15H2,1H3/b12-9+/t17-,19+/m0/s1
• InChIKey: ADEAJUYOXKASHF-HRPDOCRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

Database IDs

• PubChem SID: 164245048
• PubChem CID: 11873957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47472313
• LogD (pH = 7.4): 1.909336
• Log P: 3.796739
• Molar Refractivity: 96.2747 cm^3
• Polarizability: 37.451134 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds