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

C22H36N2O6 — CID 23894550

About ethyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894550) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23894550
• Molecular Formula: C22H36N2O6
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.26
• IUPAC Name: ethyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCCC(C)NC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3
• InChI: InChI=1S/C22H36N2O6/c1-5-9-14(4)23-18(26)17-22-11-10-21(6-2,30-22)16(20(28)29-7-3)15(22)19(27)24(17)12-8-13-25/h14-17,25H,5-13H2,1-4H3,(H,23,26)/t14?,15-,16+,17?,21-,22?/m0/s1
• InChIKey: RECKNTLCGDWBSR-MVRYWLJQSA-N
• XLogP: 1.39
• 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	1.39
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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894550) is ethyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCC(C)NC(=O)C1N(CCCO)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-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is RECKNTLCGDWBSR-MVRYWLJQSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-5-9-14(4)23-18(26)17-22-11-10-21(6-2,30-22)16(20(28)29-7-3)15(22)19(27)24(17)12-8-13-25/h14-17,25H,5-13H2,1-4H3,(H,23,26)/t14?,15-,16+,17?,21-,22?/m0/s1.

What are the key properties of ethyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-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, 10 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-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).