diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate

C16H19NO6 — CID 11723577

IUPACdiethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate
SMILESCCOC(=O)[C@@]12C(=O)C(=O)N[C@]1(C(=O)OCC)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H19NO6/c1-3-22-13(20)15-9-5-7-10(8-6-9)16(15,14(21)23-4-2)17-12(19)11(15)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,17,19)/t9-,10+,15-,16+/m1/s1
InChIKeyYECAVAFXZUYGFO-SRDTZFQFSA-N
MW321.33 g/mol
LogP0.13
Rot. Bonds4

About diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate

diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate (PubChem CID 11723577) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate
PubChem CID11723577
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namediethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate
SMILESCCOC(=O)[C@@]12C(=O)C(=O)N[C@]1(C(=O)OCC)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H19NO6/c1-3-22-13(20)15-9-5-7-10(8-6-9)16(15,14(21)23-4-2)17-12(19)11(15)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,17,19)/t9-,10+,15-,16+/m1/s1
InChIKeyYECAVAFXZUYGFO-SRDTZFQFSA-N
XLogP0.13
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate?
The IUPAC name of diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate (CID 11723577) is diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate is CCOC(=O)[C@@]12C(=O)C(=O)N[C@]1(C(=O)OCC)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate?
The InChIKey is YECAVAFXZUYGFO-SRDTZFQFSA-N. The full InChI is InChI=1S/C16H19NO6/c1-3-22-13(20)15-9-5-7-10(8-6-9)16(15,14(21)23-4-2)17-12(19)11(15)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,17,19)/t9-,10+,15-,16+/m1/s1.
What are the key properties of diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate?
diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate has a molecular weight of 321.33 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate is sourced from PubChem (CID 11723577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).