ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate

C14H17NO4 — CID 98186139

About ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate

ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate (PubChem CID 98186139) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
• PubChem CID: 98186139
• Molecular Formula: C14H17NO4
• Molecular Weight: 263.29 g/mol
• Exact Mass: 263.12
• IUPAC Name: ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
• SMILES: CCOC(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C14H17NO4/c1-2-19-10(16)5-6-15-13(17)11-8-3-4-9(7-8)12(11)14(15)18/h3-4,8-9,11-12H,2,5-7H2,1H3/t8-,9-,11-,12+/m0/s1
• InChIKey: LJEHSBLFHWWTIE-FSZOTQKASA-N
• XLogP: 0.75
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.29
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?

The IUPAC name of ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate (CID 98186139) is ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate.

What is the SMILES notation for ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?

The canonical SMILES for ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate is CCOC(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.

What is the InChIKey of ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?

The InChIKey is LJEHSBLFHWWTIE-FSZOTQKASA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-19-10(16)5-6-15-13(17)11-8-3-4-9(7-8)12(11)14(15)18/h3-4,8-9,11-12H,2,5-7H2,1H3/t8-,9-,11-,12+/m0/s1.

What are the key properties of ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?

ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate has a molecular weight of 263.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate is sourced from PubChem (CID 98186139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).