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

• ChemBase ID: 198822
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: N12[C@@H]([C@H](COC(=O)/C=C/c3occc3)CCC1)CCCC2
• Canonical SMILES: O=C(/C=C/c1ccco1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H23NO3/c19-17(9-8-15-6-4-12-20-15)21-13-14-5-3-11-18-10-2-1-7-16(14)18/h4,6,8-9,12,14,16H,1-3,5,7,10-11,13H2/b9-8+/t14-,16+/m0/s1
• InChIKey: NXLHVPKRTYHUOA-FNHJVCLDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254732
• PubChem CID: 6945157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.30735895
• LogD (pH = 7.4): 1.1272539
• Log P: 3.014657
• Molar Refractivity: 82.2024 cm^3
• Polarizability: 31.800295 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds