Ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C₂₂H₃₆N₂O₆ — CID 25087025

About Ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

Ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25087025) has the molecular formula C₂₂H₃₆N₂O₆ and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: Ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25087025
• Molecular Formula: C₂₂H₃₆N₂O₆
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.26
• IUPAC Name: ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12O3
• InChI: InChI=1S/C22H36N2O6/c1-3-5-12-23-19(26)18-22-11-10-15(30-22)16(21(28)29-4-2)17(22)20(27)24(18)13-8-6-7-9-14-25/h15-18,25H,3-14H2,1-2H3,(H,23,26)/t15-,16+,17-,18?,22?/m0/s1
• InChIKey: VTTYBOHKIGTISI-YFXBJVGISA-N
• XLogP: 1.39
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
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'}

Frequently Asked Questions

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

The IUPAC name of Ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25087025) is ethyl (5R,6S,7S)-2-(butylcarbamoyl)-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,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for Ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12O3.

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

The InChIKey is VTTYBOHKIGTISI-YFXBJVGISA-N. The full InChI is InChI=1S/C22H36N2O6/c1-3-5-12-23-19(26)18-22-11-10-15(30-22)16(21(28)29-4-2)17(22)20(27)24(18)13-8-6-7-9-14-25/h15-18,25H,3-14H2,1-2H3,(H,23,26)/t15-,16+,17-,18?,22?/m0/s1.

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

Ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-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 1.39, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25087025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25087025 — identifiers, structure, computed properties (public domain)

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