ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate

C21H20Br2N2O5 — CID 126407284

About ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate

ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126407284) has the molecular formula C21H20Br2N2O5 and a molecular weight of 540.21 g/mol. Its IUPAC name is ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126407284
• Molecular Formula: C21H20Br2N2O5
• Molecular Weight: 540.21 g/mol
• Exact Mass: 537.97
• IUPAC Name: ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br
• InChI: InChI=1S/C21H20Br2N2O5/c1-3-29-21(28)10(2)30-18-14(22)6-11(7-15(18)23)9-24-25-19(26)16-12-4-5-13(8-12)17(16)20(25)27/h4-7,9-10,12-13,16-17H,3,8H2,1-2H3/t10-,12-,13-,16-,17+/m0/s1
• InChIKey: GCNWQIHIVWJQNX-KMNSEVKQSA-N
• XLogP: 3.68
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.21
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate (CID 126407284) is ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate is CCOC(=O)[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br.

What is the InChIKey of ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is GCNWQIHIVWJQNX-KMNSEVKQSA-N. The full InChI is InChI=1S/C21H20Br2N2O5/c1-3-29-21(28)10(2)30-18-14(22)6-11(7-15(18)23)9-24-25-19(26)16-12-4-5-13(8-12)17(16)20(25)27/h4-7,9-10,12-13,16-17H,3,8H2,1-2H3/t10-,12-,13-,16-,17+/m0/s1.

What are the key properties of ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate?

ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 540.21 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126407284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).