ethyl 2-(3-oxo-decahydroquinoxalin-2-yl)acetate

• ChemBase ID: 60698
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: N1C(=O)C(NC2C1CCCC2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1NC2CCCCC2NC1=O
• InChI: InChI=1S/C12H20N2O3/c1-2-17-11(15)7-10-12(16)14-9-6-4-3-5-8(9)13-10/h8-10,13H,2-7H2,1H3,(H,14,16)
• InChIKey: BEOQFUFLSAJYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-oxo-decahydroquinoxalin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-oxo-octahydro-1H-quinoxalin-2-yl)acetate
• Synonyms: Ethyl (3-oxodecahydroquinoxalin-2-yl)acetate

Database IDs

• MDL Number: MFCD05839415
• PubChem SID: 162026439
• PubChem CID: 2966520

CALCULATED PROPERTIES

• Acid pKa: 14.08637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6650104
• LogD (pH = 7.4): 0.3228904
• Log P: 0.37443662
• Molar Refractivity: 61.6583 cm^3
• Polarizability: 24.909945 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false