(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate

• ChemBase ID: 182544
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: N12[C@@H]([C@H](COC(=O)C=C)CCC1)CCCC2
• Canonical SMILES: C=CC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C13H21NO2/c1-2-13(15)16-10-11-6-5-9-14-8-4-3-7-12(11)14/h2,11-12H,1,3-10H2/t11-,12+/m0/s1
• InChIKey: AFHWXJWAWBDGFQ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238454
• PubChem CID: 155509

CALCULATED PROPERTIES

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.97074455
• LogD (pH = 7.4): 0.46386823
• Log P: 2.3512714
• Molar Refractivity: 64.043 cm^3
• Polarizability: 25.26433 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds