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

C22H23IN2O6 — CID 126407331

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

ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate (PubChem CID 126407331) has the molecular formula C22H23IN2O6 and a molecular weight of 538.34 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
• PubChem CID: 126407331
• Molecular Formula: C22H23IN2O6
• Molecular Weight: 538.34 g/mol
• Exact Mass: 538.06
• IUPAC Name: ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1c(I)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1OC
• InChI: InChI=1S/C22H23IN2O6/c1-4-30-22(28)11(2)31-19-15(23)7-12(8-16(19)29-3)10-24-25-20(26)17-13-5-6-14(9-13)18(17)21(25)27/h5-8,10-11,13-14,17-18H,4,9H2,1-3H3/t11-,13-,14-,17-,18+/m0/s1
• InChIKey: GHDWFVOIBGWCHE-TUEPYVCHSA-N
• XLogP: 2.77
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.34
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate (CID 126407331) is ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate is CCOC(=O)[C@H](C)Oc1c(I)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1OC.

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

The InChIKey is GHDWFVOIBGWCHE-TUEPYVCHSA-N. The full InChI is InChI=1S/C22H23IN2O6/c1-4-30-22(28)11(2)31-19-15(23)7-12(8-16(19)29-3)10-24-25-20(26)17-13-5-6-14(9-13)18(17)21(25)27/h5-8,10-11,13-14,17-18H,4,9H2,1-3H3/t11-,13-,14-,17-,18+/m0/s1.

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

ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate has a molecular weight of 538.34 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126407331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).