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

• ChemBase ID: 186689
• Molecular Formular: C17H22ClNO2
• Molecular Mass: 307.81508
• Monoisotopic Mass: 307.13390663
• SMILES: c1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H22ClNO2/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/t13-,16+/m0/s1
• InChIKey: OGSUSYWHICVFPZ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242599
• PubChem CID: 11873367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.70366293
• LogD (pH = 7.4): 2.1488101
• Log P: 4.019864
• Molar Refractivity: 84.8706 cm^3
• Polarizability: 33.275513 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds