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

C25H33BrN2O6 — CID 23922868

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

ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23922868) has the molecular formula C25H33BrN2O6 and a molecular weight of 537.45 g/mol. Its IUPAC name is ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23922868
• Molecular Formula: C25H33BrN2O6
• Molecular Weight: 537.45 g/mol
• Exact Mass: 536.15
• IUPAC Name: ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(6-hydroxyhexyl)-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(CCCCCCO)C(C(=O)NCc3ccccc3)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C25H33BrN2O6/c1-2-33-24(32)18-19-23(31)28(12-8-3-4-9-13-29)21(25(19)14-17(26)20(18)34-25)22(30)27-15-16-10-6-5-7-11-16/h5-7,10-11,17-21,29H,2-4,8-9,12-15H2,1H3,(H,27,30)/t17?,18-,19-,20-,21?,25?/m0/s1
• InChIKey: RTCFUUJRJYEEPC-PCVVCRFLSA-N
• XLogP: 2.17
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	2.17
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-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23922868) is ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-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(CCCCCCO)C(C(=O)NCc3ccccc3)C23CC(Br)[C@@H]1O3.

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

The InChIKey is RTCFUUJRJYEEPC-PCVVCRFLSA-N. The full InChI is InChI=1S/C25H33BrN2O6/c1-2-33-24(32)18-19-23(31)28(12-8-3-4-9-13-29)21(25(19)14-17(26)20(18)34-25)22(30)27-15-16-10-6-5-7-11-16/h5-7,10-11,17-21,29H,2-4,8-9,12-15H2,1H3,(H,27,30)/t17?,18-,19-,20-,21?,25?/m0/s1.

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

ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 537.45 g/mol, XLogP of 2.17, 11 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-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23922868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).