(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl ethyl oxalate

• ChemBase ID: 198882
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: N12[C@@H]([C@H](COC(=O)C(=O)OCC)CCC1)CCCC2
• Canonical SMILES: CCOC(=O)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C14H23NO4/c1-2-18-13(16)14(17)19-10-11-6-5-9-15-8-4-3-7-12(11)15/h11-12H,2-10H2,1H3/t11-,12+/m0/s1
• InChIKey: QYUVRIIBUXNAHI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254792
• PubChem CID: 6353678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0314078
• LogD (pH = 7.4): 0.40320536
• Log P: 2.290608
• Molar Refractivity: 70.7079 cm^3
• Polarizability: 28.147802 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds