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

C13H14NO4- — CID 11869835

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

4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate (PubChem CID 11869835) has the molecular formula C13H14NO4- and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate.

Molecular Properties

• Compound Name: 4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate
• PubChem CID: 11869835
• Molecular Formula: C13H14NO4-
• Molecular Weight: 248.26 g/mol
• Exact Mass: 248.09
• IUPAC Name: 4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate
• SMILES: O=C([O-])CCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
• InChI: InChI=1S/C13H15NO4/c15-9(16)2-1-5-14-12(17)10-7-3-4-8(6-7)11(10)13(14)18/h3-4,7-8,10-11H,1-2,5-6H2,(H,15,16)/p-1/t7-,8+,10-,11-/m1/s1
• InChIKey: WGPBWBNVJMUVEK-JZSSXWJLSA-M
• XLogP: -0.68
• TPSA: 77.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.26
LogP ≤ 5	-0.68
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 4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate?

The IUPAC name of 4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate (CID 11869835) is 4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate.

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

The canonical SMILES for 4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate is O=C([O-])CCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1.

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

The InChIKey is WGPBWBNVJMUVEK-JZSSXWJLSA-M. The full InChI is InChI=1S/C13H15NO4/c15-9(16)2-1-5-14-12(17)10-7-3-4-8(6-7)11(10)13(14)18/h3-4,7-8,10-11H,1-2,5-6H2,(H,15,16)/p-1/t7-,8+,10-,11-/m1/s1.

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

4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate has a molecular weight of 248.26 g/mol, XLogP of -0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate is sourced from PubChem (CID 11869835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).