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

C17H26N2O5S — CID 25078572

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

ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25078572) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25078572
• Molecular Formula: C17H26N2O5S
• Molecular Weight: 370.47 g/mol
• Exact Mass: 370.16
• IUPAC Name: ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)NC(C)C)C23CC[C@H]1S3
• InChI: InChI=1S/C17H26N2O5S/c1-4-24-16(23)11-10-5-6-17(25-10)12(11)15(22)19(7-8-20)13(17)14(21)18-9(2)3/h9-13,20H,4-8H2,1-3H3,(H,18,21)/t10-,11+,12+,13?,17?/m1/s1
• InChIKey: NSHCNGOCNMJPRX-OCWNPGKASA-N
• XLogP: 0.16
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.47
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25078572) is ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)NC(C)C)C23CC[C@H]1S3.

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

The InChIKey is NSHCNGOCNMJPRX-OCWNPGKASA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-4-24-16(23)11-10-5-6-17(25-10)12(11)15(22)19(7-8-20)13(17)14(21)18-9(2)3/h9-13,20H,4-8H2,1-3H3,(H,18,21)/t10-,11+,12+,13?,17?/m1/s1.

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

ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25078572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).