ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C22H36N2O6 — CID 25082292

About ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25082292) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25082292
• Molecular Formula: C22H36N2O6
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.26
• IUPAC Name: ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCCCNC(=O)[C@H]1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC[C@]21O3
• InChI: InChI=1S/C22H36N2O6/c1-5-8-11-23-19(26)18-22-10-9-15(30-22)16(21(28)29-7-3)17(22)20(27)24(18)14(12-25)13(4)6-2/h13-18,25H,5-12H2,1-4H3,(H,23,26)/t13-,14-,15+,16-,17-,18+,22-/m0/s1
• InChIKey: LFNZUCYNAJIEBH-ASLZYHGWSA-N
• XLogP: 1.25
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25082292) is ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCNC(=O)[C@H]1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC[C@]21O3.

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

The InChIKey is LFNZUCYNAJIEBH-ASLZYHGWSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-5-8-11-23-19(26)18-22-10-9-15(30-22)16(21(28)29-7-3)17(22)20(27)24(18)14(12-25)13(4)6-2/h13-18,25H,5-12H2,1-4H3,(H,23,26)/t13-,14-,15+,16-,17-,18+,22-/m0/s1.

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

ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25082292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).