diethyl (2-{8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl}ethyl)phosphonate

• ChemBase ID: 84817
• Molecular Formular: C13H21N2O5P
• Molecular Mass: 316.290001
• Monoisotopic Mass: 316.11880841
• SMILES: P(=O)(CCN1C2=C(C(=O)C2=O)NCCC1)(OCC)OCC
• Canonical SMILES: CCOP(=O)(CCN1CCCNC2=C1C(=O)C2=O)OCC
• InChI: InChI=1S/C13H21N2O5P/c1-3-19-21(18,20-4-2)9-8-15-7-5-6-14-10-11(15)13(17)12(10)16/h14H,3-9H2,1-2H3
• InChIKey: RMZDUZKPZCCPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (2-{8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl}ethyl)phosphonate
• IUPAC Traditional name: diethyl 2-{8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl}ethylphosphonate
• Synonyms: diethyl 2-[8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl]ethylphosphonate

Database IDs

• MDL Number: MFCD01764621
• PubChem SID: 162071933
• PubChem CID: 2794936

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41226506
• LogD (pH = 7.4): -0.4117591
• Log P: -0.41175264
• Molar Refractivity: 79.6451 cm^3
• Polarizability: 30.209152 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true