ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C21H34N2O6 — CID 23950351

About ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950351) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950351
• Molecular Formula: C21H34N2O6
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.24
• IUPAC Name: ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCCC(C)NC(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3
• InChI: InChI=1S/C21H34N2O6/c1-5-8-13(4)22-17(25)16-21-10-9-20(6-2,29-21)15(19(27)28-7-3)14(21)18(26)23(16)11-12-24/h13-16,24H,5-12H2,1-4H3,(H,22,25)/t13?,14-,15+,16?,20-,21?/m0/s1
• InChIKey: BTIHJUMIKYERKA-FPQIAMDISA-N
• XLogP: 1.00
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950351) is ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCC(C)NC(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3.

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

The InChIKey is BTIHJUMIKYERKA-FPQIAMDISA-N. The full InChI is InChI=1S/C21H34N2O6/c1-5-8-13(4)22-17(25)16-21-10-9-20(6-2,29-21)15(19(27)28-7-3)14(21)18(26)23(16)11-12-24/h13-16,24H,5-12H2,1-4H3,(H,22,25)/t13?,14-,15+,16?,20-,21?/m0/s1.

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

ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).