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

C18H14NO4- — CID 18389506

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

(E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate (PubChem CID 18389506) has the molecular formula C18H14NO4- and a molecular weight of 308.31 g/mol. Its IUPAC name is (E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate
• PubChem CID: 18389506
• Molecular Formula: C18H14NO4-
• Molecular Weight: 308.31 g/mol
• Exact Mass: 308.09
• IUPAC Name: (E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate
• SMILES: O=C([O-])/C=C/c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)c1
• InChI: InChI=1S/C18H15NO4/c20-14(21)7-4-10-2-1-3-13(8-10)19-17(22)15-11-5-6-12(9-11)16(15)18(19)23/h1-8,11-12,15-16H,9H2,(H,20,21)/p-1/b7-4+/t11-,12-,15-,16+/m1/s1
• InChIKey: LKTGYFJIGDZRSD-WEAXYZPJSA-M
• XLogP: 0.76
• TPSA: 77.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.31
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate (CID 18389506) is (E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate.

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

The canonical SMILES for (E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate is O=C([O-])/C=C/c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)c1.

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

The InChIKey is LKTGYFJIGDZRSD-WEAXYZPJSA-M. The full InChI is InChI=1S/C18H15NO4/c20-14(21)7-4-10-2-1-3-13(8-10)19-17(22)15-11-5-6-12(9-11)16(15)18(19)23/h1-8,11-12,15-16H,9H2,(H,20,21)/p-1/b7-4+/t11-,12-,15-,16+/m1/s1.

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

(E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate has a molecular weight of 308.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 18389506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).