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

C23H19Br2NO4 — CID 98120673

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

benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 98120673) has the molecular formula C23H19Br2NO4 and a molecular weight of 533.22 g/mol. Its IUPAC name is benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

• Compound Name: benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• PubChem CID: 98120673
• Molecular Formula: C23H19Br2NO4
• Molecular Weight: 533.22 g/mol
• Exact Mass: 530.97
• IUPAC Name: benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• SMILES: O=C(OCc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C23H19Br2NO4/c24-19-15-10-16(20(19)25)18-17(15)21(27)26(22(18)28)14-8-6-13(7-9-14)23(29)30-11-12-4-2-1-3-5-12/h1-9,15-20H,10-11H2/t15-,16-,17-,18+,19-,20+/m0/s1
• InChIKey: KBRXGPJHMJHCOO-YDRVBMSGSA-N
• XLogP: 4.33
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.22
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 98120673) is benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

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

The canonical SMILES for benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is O=C(OCc1ccccc1)c1ccc(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 benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The InChIKey is KBRXGPJHMJHCOO-YDRVBMSGSA-N. The full InChI is InChI=1S/C23H19Br2NO4/c24-19-15-10-16(20(19)25)18-17(15)21(27)26(22(18)28)14-8-6-13(7-9-14)23(29)30-11-12-4-2-1-3-5-12/h1-9,15-20H,10-11H2/t15-,16-,17-,18+,19-,20+/m0/s1.

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

benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 533.22 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 98120673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).