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

C23H29BrN2O6 — CID 23950645

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

ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950645) has the molecular formula C23H29BrN2O6 and a molecular weight of 509.40 g/mol. Its IUPAC name is ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950645
• Molecular Formula: C23H29BrN2O6
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.12
• IUPAC Name: ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NCc3ccccc3)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C23H29BrN2O6/c1-2-31-22(30)16-17-21(29)26(10-6-7-11-27)19(23(17)12-15(24)18(16)32-23)20(28)25-13-14-8-4-3-5-9-14/h3-5,8-9,15-19,27H,2,6-7,10-13H2,1H3,(H,25,28)/t15?,16-,17-,18-,19?,23?/m0/s1
• InChIKey: CAZVIEJXEYMWLE-KAIDYQAYSA-N
• XLogP: 1.39
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950645) is ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NCc3ccccc3)C23CC(Br)[C@@H]1O3.

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

The InChIKey is CAZVIEJXEYMWLE-KAIDYQAYSA-N. The full InChI is InChI=1S/C23H29BrN2O6/c1-2-31-22(30)16-17-21(29)26(10-6-7-11-27)19(23(17)12-15(24)18(16)32-23)20(28)25-13-14-8-4-3-5-9-14/h3-5,8-9,15-19,27H,2,6-7,10-13H2,1H3,(H,25,28)/t15?,16-,17-,18-,19?,23?/m0/s1.

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

ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 509.40 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).