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

• ChemBase ID: 188629
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N12[C@@H]([C@H](COC(=O)/C=C/c3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(/C=C/c1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H25NO2/c21-19(12-11-16-7-2-1-3-8-16)22-15-17-9-6-14-20-13-5-4-10-18(17)20/h1-3,7-8,11-12,17-18H,4-6,9-10,13-15H2/b12-11+/t17-,18+/m0/s1
• InChIKey: ZSWODZQPBXFMTI-AAIOHFERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244539
• PubChem CID: 11873857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.63239443
• LogD (pH = 7.4): 2.0670073
• Log P: 3.9544106
• Molar Refractivity: 89.8115 cm^3
• Polarizability: 34.947216 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds