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

• ChemBase ID: 195144
• Molecular Formular: C14H24ClNO2
• Molecular Mass: 273.79886
• Monoisotopic Mass: 273.14955669
• SMILES: N12[C@@H]([C@H](COC(=O)C=CC)CCC1)CCCC2.Cl
• Canonical SMILES: CC=CC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C14H23NO2.ClH/c1-2-6-14(16)17-11-12-7-5-10-15-9-4-3-8-13(12)15;/h2,6,12-13H,3-5,7-11H2,1H3;1H/t12-,13+;/m0./s1
• InChIKey: POOPVTANQIAQMN-JHEYCYPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251054
• PubChem CID: 71753151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.58410954
• LogD (pH = 7.4): 0.8505032
• Log P: 2.7379065
• Molar Refractivity: 69.7165 cm^3
• Polarizability: 27.106516 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Diastereoisomers & Z/E
• Classification: Genuine Natural Compounds