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

C21H21Br2NO5 — CID 98120719

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

[2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (PubChem CID 98120719) has the molecular formula C21H21Br2NO5 and a molecular weight of 527.21 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

Molecular Properties

• Compound Name: [2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
• PubChem CID: 98120719
• Molecular Formula: C21H21Br2NO5
• Molecular Weight: 527.21 g/mol
• Exact Mass: 524.98
• IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
• SMILES: Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C21H21Br2NO5/c1-10-2-4-11(5-3-10)14(25)9-29-15(26)6-7-24-20(27)16-12-8-13(17(16)21(24)28)19(23)18(12)22/h2-5,12-13,16-19H,6-9H2,1H3/t12-,13-,16-,17-,18-,19+/m0/s1
• InChIKey: ROIGSQZNJHPUNL-IPWHYPCCSA-N
• XLogP: 2.89
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.21
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (CID 98120719) is [2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,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-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?

The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is Cc1ccc(C(=O)COC(=O)CCN2C(=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-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?

The InChIKey is ROIGSQZNJHPUNL-IPWHYPCCSA-N. The full InChI is InChI=1S/C21H21Br2NO5/c1-10-2-4-11(5-3-10)14(25)9-29-15(26)6-7-24-20(27)16-12-8-13(17(16)21(24)28)19(23)18(12)22/h2-5,12-13,16-19H,6-9H2,1H3/t12-,13-,16-,17-,18-,19+/m0/s1.

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

[2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate has a molecular weight of 527.21 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is sourced from PubChem (CID 98120719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).