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

C23H36N2O6 — CID 23894565

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

ethyl (5R,6S,7S)-2-(cyclohexylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894565) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-(cyclohexylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7S)-2-(cyclohexylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23894565
• Molecular Formula: C23H36N2O6
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.26
• IUPAC Name: ethyl (5R,6S,7S)-2-(cyclohexylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)NC3CCCCC3)C23CC[C@]1(C)O3
• InChI: InChI=1S/C23H36N2O6/c1-4-15(13-26)25-18(19(27)24-14-9-7-6-8-10-14)23-12-11-22(3,31-23)17(16(23)20(25)28)21(29)30-5-2/h14-18,26H,4-13H2,1-3H3,(H,24,27)/t15-,16-,17+,18?,22-,23?/m0/s1
• InChIKey: HFIOAVVKSNIYRR-SQVRTIDISA-N
• XLogP: 1.53
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (5R,6S,7S)-2-(cyclohexylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894565) is ethyl (5R,6S,7S)-2-(cyclohexylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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-(cyclohexylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-2-(cyclohexylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)NC3CCCCC3)C23CC[C@]1(C)O3.

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

The InChIKey is HFIOAVVKSNIYRR-SQVRTIDISA-N. The full InChI is InChI=1S/C23H36N2O6/c1-4-15(13-26)25-18(19(27)24-14-9-7-6-8-10-14)23-12-11-22(3,31-23)17(16(23)20(25)28)21(29)30-5-2/h14-18,26H,4-13H2,1-3H3,(H,24,27)/t15-,16-,17+,18?,22-,23?/m0/s1.

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

ethyl (5R,6S,7S)-2-(cyclohexylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 1.53, 7 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-(cyclohexylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).