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

C21H17NO5 — CID 7098385

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

furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 7098385) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

• Compound Name: furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• PubChem CID: 7098385
• Molecular Formula: C21H17NO5
• Molecular Weight: 363.37 g/mol
• Exact Mass: 363.11
• IUPAC Name: furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• SMILES: O=C(OCc1ccco1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
• InChI: InChI=1S/C21H17NO5/c23-19-17-13-3-4-14(10-13)18(17)20(24)22(19)15-7-5-12(6-8-15)21(25)27-11-16-2-1-9-26-16/h1-9,13-14,17-18H,10-11H2/t13-,14+,17-,18+
• InChIKey: OTAIBVOSMCORKG-MHGIMSBQSA-N
• XLogP: 2.95
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.37
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 7098385) is furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

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

The canonical SMILES for furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is O=C(OCc1ccco1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1.

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

The InChIKey is OTAIBVOSMCORKG-MHGIMSBQSA-N. The full InChI is InChI=1S/C21H17NO5/c23-19-17-13-3-4-14(10-13)18(17)20(24)22(19)15-7-5-12(6-8-15)21(25)27-11-16-2-1-9-26-16/h1-9,13-14,17-18H,10-11H2/t13-,14+,17-,18+.

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

furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 363.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 7098385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).