(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-(4-methoxyphenyl)propanoate

• ChemBase ID: 186969
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N12[C@@H]([C@H](COC(=O)CCc3ccc(cc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)CCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29NO3/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/h7-8,10-11,17,19H,2-6,9,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: KPGBJVACMGXSOF-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242879
• PubChem CID: 11873424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16291177
• LogD (pH = 7.4): 1.6012775
• Log P: 3.4828823
• Molar Refractivity: 95.1814 cm^3
• Polarizability: 37.618553 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds