(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-methoxybenzoate

• ChemBase ID: 187555
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N12[C@@H]([C@H](COC(=O)c3cc(OC)ccc3)CCC1)CCCC2
• Canonical SMILES: COc1cccc(c1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25NO3/c1-21-16-8-4-6-14(12-16)18(20)22-13-15-7-5-11-19-10-3-2-9-17(15)19/h4,6,8,12,15,17H,2-3,5,7,9-11,13H2,1H3/t15-,17+/m0/s1
• InChIKey: OTJMFCGEWMTQCE-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-methoxybenzoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-methoxybenzoate

Database IDs

• PubChem SID: 164243465
• PubChem CID: 11873564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.05937651
• LogD (pH = 7.4): 1.383409
• Log P: 3.2581484
• Molar Refractivity: 86.529 cm^3
• Polarizability: 33.90667 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds