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

• ChemBase ID: 60699
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: N1C(=O)C(NC2C1CCCC2)CC(=O)OC
• Canonical SMILES: COC(=O)CC1NC2CCCCC2NC1=O
• InChI: InChI=1S/C11H18N2O3/c1-16-10(14)6-9-11(15)13-8-5-3-2-4-7(8)12-9/h7-9,12H,2-6H2,1H3,(H,13,15)
• InChIKey: DEMGBUNJXRLFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03903973
• PubChem SID: 162026440
• PubChem CID: 2950726

CALCULATED PROPERTIES

• Acid pKa: 14.019566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0218254
• LogD (pH = 7.4): -0.033921614
• Log P: 0.01762867
• Molar Refractivity: 56.9097 cm^3
• Polarizability: 23.078491 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false