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

C24H27Br2NO6 — CID 98468974

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

[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate (PubChem CID 98468974) has the molecular formula C24H27Br2NO6 and a molecular weight of 585.29 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
• PubChem CID: 98468974
• Molecular Formula: C24H27Br2NO6
• Molecular Weight: 585.29 g/mol
• Exact Mass: 583.02
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
• SMILES: COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C24H27Br2NO6/c1-11(2)8-16(24(31)33-10-17(28)12-4-6-13(32-3)7-5-12)27-22(29)18-14-9-15(19(18)23(27)30)21(26)20(14)25/h4-7,11,14-16,18-21H,8-10H2,1-3H3/t14-,15-,16-,18-,19+,20-,21+/m0/s1
• InChIKey: BXRRFGLHOMHOQQ-TWUNARIMSA-N
• XLogP: 3.61
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.29
LogP ≤ 5	3.61
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-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate?

The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate (CID 98468974) is [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate.

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

The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate is COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1.

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

The InChIKey is BXRRFGLHOMHOQQ-TWUNARIMSA-N. The full InChI is InChI=1S/C24H27Br2NO6/c1-11(2)8-16(24(31)33-10-17(28)12-4-6-13(32-3)7-5-12)27-22(29)18-14-9-15(19(18)23(27)30)21(26)20(14)25/h4-7,11,14-16,18-21H,8-10H2,1-3H3/t14-,15-,16-,18-,19+,20-,21+/m0/s1.

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

[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate has a molecular weight of 585.29 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate is sourced from PubChem (CID 98468974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).