[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate

C21H21Br2NO6 — CID 124720684

About [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate

[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (PubChem CID 124720684) has the molecular formula C21H21Br2NO6 and a molecular weight of 543.21 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
• PubChem CID: 124720684
• Molecular Formula: C21H21Br2NO6
• Molecular Weight: 543.21 g/mol
• Exact Mass: 540.97
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
• SMILES: COc1cccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1
• InChI: InChI=1S/C21H21Br2NO6/c1-9(21(28)30-8-14(25)10-4-3-5-11(6-10)29-2)24-19(26)15-12-7-13(16(15)20(24)27)18(23)17(12)22/h3-6,9,12-13,15-18H,7-8H2,1-2H3/t9-,12+,13+,15-,16+,17-,18+/m0/s1
• InChIKey: LKXBETPEAKBTSM-LHRFKPOLSA-N
• XLogP: 2.59
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.21
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (CID 124720684) is [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is COc1cccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1.

What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?

The InChIKey is LKXBETPEAKBTSM-LHRFKPOLSA-N. The full InChI is InChI=1S/C21H21Br2NO6/c1-9(21(28)30-8-14(25)10-4-3-5-11(6-10)29-2)24-19(26)15-12-7-13(16(15)20(24)27)18(23)17(12)22/h3-6,9,12-13,15-18H,7-8H2,1-2H3/t9-,12+,13+,15-,16+,17-,18+/m0/s1.

What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?

[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate has a molecular weight of 543.21 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is sourced from PubChem (CID 124720684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).