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

• ChemBase ID: 187335
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: N12[C@@H]([C@H](COC(=O)C(c3ccccc3)CC)CCC1)CCCC2
• Canonical SMILES: CCC(c1ccccc1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29NO2/c1-2-18(16-9-4-3-5-10-16)20(22)23-15-17-11-8-14-21-13-7-6-12-19(17)21/h3-5,9-10,17-19H,2,6-8,11-15H2,1H3/t17-,18?,19+/m0/s1
• InChIKey: CVYSRSDCXNYQOA-LJJQOFDWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243245
• PubChem CID: 16396799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8635693
• LogD (pH = 7.4): 2.3019352
• Log P: 4.18354
• Molar Refractivity: 93.2927 cm^3
• Polarizability: 36.953815 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds