ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate

C20H20N2O5 — CID 3241336

IUPACethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C20H20N2O5/c1-2-27-20(26)13-4-3-5-14(9-13)21-15(23)10-22-18(24)16-11-6-7-12(8-11)17(16)19(22)25/h3-7,9,11-12,16-17H,2,8,10H2,1H3,(H,21,23)
InChIKeyBZCKFAMFKFJLMX-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.61
Rot. Bonds5

About ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate

ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate (PubChem CID 3241336) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate
PubChem CID3241336
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C20H20N2O5/c1-2-27-20(26)13-4-3-5-14(9-13)21-15(23)10-22-18(24)16-11-6-7-12(8-11)17(16)19(22)25/h3-7,9,11-12,16-17H,2,8,10H2,1H3,(H,21,23)
InChIKeyBZCKFAMFKFJLMX-UHFFFAOYSA-N
XLogP1.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate (CID 3241336) is ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate?
The InChIKey is BZCKFAMFKFJLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-27-20(26)13-4-3-5-14(9-13)21-15(23)10-22-18(24)16-11-6-7-12(8-11)17(16)19(22)25/h3-7,9,11-12,16-17H,2,8,10H2,1H3,(H,21,23).
What are the key properties of ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate has a molecular weight of 368.39 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3241336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).