ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C23H36BrN3O7 — CID 23871285

About ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871285) has the molecular formula C23H36BrN3O7 and a molecular weight of 546.46 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23871285
• Molecular Formula: C23H36BrN3O7
• Molecular Weight: 546.46 g/mol
• Exact Mass: 545.17
• IUPAC Name: ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-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]1C(=O)N([C@@H](CO)C(C)C)[C@@H]3C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C23H36BrN3O7/c1-4-33-22(31)16-17-21(30)27(15(12-28)13(2)3)19(23(17)11-14(24)18(16)34-23)20(29)25-5-6-26-7-9-32-10-8-26/h13-19,28H,4-12H2,1-3H3,(H,25,29)/t14?,15-,16+,17-,18+,19+,23-/m0/s1
• InChIKey: AHIZGAZEYRQPDD-MRRNWVPKSA-N
• XLogP: -0.24
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871285) is ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-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]1C(=O)N([C@@H](CO)C(C)C)[C@@H]3C(=O)NCCN1CCOCC1.

What is the InChIKey of ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is AHIZGAZEYRQPDD-MRRNWVPKSA-N. The full InChI is InChI=1S/C23H36BrN3O7/c1-4-33-22(31)16-17-21(30)27(15(12-28)13(2)3)19(23(17)11-14(24)18(16)34-23)20(29)25-5-6-26-7-9-32-10-8-26/h13-19,28H,4-12H2,1-3H3,(H,25,29)/t14?,15-,16+,17-,18+,19+,23-/m0/s1.

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

ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 546.46 g/mol, XLogP of -0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).