(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-chlorobenzoate

• ChemBase ID: 189880
• Molecular Formular: C17H22ClNO2
• Molecular Mass: 307.81508
• Monoisotopic Mass: 307.13390663
• SMILES: N12[C@@H]([C@H](COC(=O)c3ccc(cc3)Cl)CCC1)CCCC2
• Canonical SMILES: Clc1ccc(cc1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H22ClNO2/c18-15-8-6-13(7-9-15)17(20)21-12-14-4-3-11-19-10-2-1-5-16(14)19/h6-9,14,16H,1-5,10-12H2/t14-,16+/m0/s1
• InChIKey: YIYUGJLYGWSLLU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-chlorobenzoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-chlorobenzoate

Database IDs

• PubChem SID: 164245790
• PubChem CID: 11838121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7019184
• LogD (pH = 7.4): 2.1439483
• Log P: 4.019864
• Molar Refractivity: 84.8706 cm^3
• Polarizability: 33.26053 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