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

• ChemBase ID: 180914
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: c1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25NO3/c1-21-17-10-3-2-8-15(17)18(20)22-13-14-7-6-12-19-11-5-4-9-16(14)19/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: AXUGOKFRYJOWGL-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236824
• PubChem CID: 1273192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.058349982
• LogD (pH = 7.4): 1.3862691
• Log P: 3.2581484
• Molar Refractivity: 86.529 cm^3
• Polarizability: 33.908905 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds