ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C24H30BrN5O6 — CID 23982862

About ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23982862) has the molecular formula C24H30BrN5O6 and a molecular weight of 564.44 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23982862
• Molecular Formula: C24H30BrN5O6
• Molecular Weight: 564.44 g/mol
• Exact Mass: 563.14
• IUPAC Name: ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)NCn2nnc4ccccc42)N(CCCCCO)C(=O)[C@@H]13
• InChI: InChI=1S/C24H30BrN5O6/c1-2-35-23(34)17-18-22(33)29(10-6-3-7-11-31)20(24(18)12-14(25)19(17)36-24)21(32)26-13-30-16-9-5-4-8-15(16)27-28-30/h4-5,8-9,14,17-20,31H,2-3,6-7,10-13H2,1H3,(H,26,32)/t14?,17-,18+,19-,20-,24+/m0/s1
• InChIKey: JRRDCBLKUUJQQO-VLRINZPZSA-N
• XLogP: 0.98
• TPSA: 135.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23982862) is ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)NCn2nnc4ccccc42)N(CCCCCO)C(=O)[C@@H]13.

What is the InChIKey of ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is JRRDCBLKUUJQQO-VLRINZPZSA-N. The full InChI is InChI=1S/C24H30BrN5O6/c1-2-35-23(34)17-18-22(33)29(10-6-3-7-11-31)20(24(18)12-14(25)19(17)36-24)21(32)26-13-30-16-9-5-4-8-15(16)27-28-30/h4-5,8-9,14,17-20,31H,2-3,6-7,10-13H2,1H3,(H,26,32)/t14?,17-,18+,19-,20-,24+/m0/s1.

What are the key properties of ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 564.44 g/mol, XLogP of 0.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23982862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).