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

• ChemBase ID: 185635
• Molecular Formular: C17H23ClFNO2
• Molecular Mass: 327.8214232
• Monoisotopic Mass: 327.14013488
• SMILES: c1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(F)cccc1.Cl
• Canonical SMILES: O=C(c1ccccc1F)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C17H22FNO2.ClH/c18-15-8-2-1-7-14(15)17(20)21-12-13-6-5-11-19-10-4-3-9-16(13)19;/h1-2,7-8,13,16H,3-6,9-12H2;1H/t13-,16+;/m0./s1
• InChIKey: PCHRNHAIGXKLPP-MELYUZJYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241545
• PubChem CID: 52993434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2435132
• LogD (pH = 7.4): 1.6907713
• Log P: 3.5585215
• Molar Refractivity: 80.2822 cm^3
• Polarizability: 31.050976 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: C-(H+) Diastereomer
• Classification: Derivatives & analogs of Natural Compounds