ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate

C19H19NO4 — CID 99721158

IUPACethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3CC2)c1
InChIInChI=1S/C19H19NO4/c1-2-24-19(23)13-4-3-5-14(10-13)20-17(21)15-11-6-7-12(9-8-11)16(15)18(20)22/h3-7,10-12,15-16H,2,8-9H2,1H3/t11-,12-,15+,16+/m1/s1
InChIKeyXXNDICSODLVYGE-MPTQWLOMSA-N
MW325.36 g/mol
LogP2.56
Rot. Bonds3

About ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate

ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate (PubChem CID 99721158) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
PubChem CID99721158
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3CC2)c1
InChIInChI=1S/C19H19NO4/c1-2-24-19(23)13-4-3-5-14(10-13)20-17(21)15-11-6-7-12(9-8-11)16(15)18(20)22/h3-7,10-12,15-16H,2,8-9H2,1H3/t11-,12-,15+,16+/m1/s1
InChIKeyXXNDICSODLVYGE-MPTQWLOMSA-N
XLogP2.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2860284
ethyl 3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7457264
ethyl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880415
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931
ethyl 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124723733
ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126375370
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
phenacyl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134336
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6552506
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
butyl 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173892
[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate
CID 7030872

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate?
The IUPAC name of ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate (CID 99721158) is ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate.
What is the SMILES notation for ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate?
The canonical SMILES for ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3CC2)c1.
What is the InChIKey of ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate?
The InChIKey is XXNDICSODLVYGE-MPTQWLOMSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-24-19(23)13-4-3-5-14(10-13)20-17(21)15-11-6-7-12(9-8-11)16(15)18(20)22/h3-7,10-12,15-16H,2,8-9H2,1H3/t11-,12-,15+,16+/m1/s1.
What are the key properties of ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate?
ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate has a molecular weight of 325.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate is sourced from PubChem (CID 99721158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).