[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

C21H22N2O6 — CID 98641122

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCCOc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H22N2O6/c1-2-28-15-6-4-3-5-14(15)22-16(24)11-29-17(25)10-23-20(26)18-12-7-8-13(9-12)19(18)21(23)27/h3-8,12-13,18-19H,2,9-11H2,1H3,(H,22,24)/t12-,13-,18+,19+/m0/s1
InChIKeyVFUHGNXIHGMUEL-MBZVMHRFSA-N
MW398.42 g/mol
LogP1.37
Rot. Bonds7

About [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (PubChem CID 98641122) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
PubChem CID98641122
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCCOc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H22N2O6/c1-2-28-15-6-4-3-5-14(15)22-16(24)11-29-17(25)10-23-20(26)18-12-7-8-13(9-12)19(18)21(23)27/h3-8,12-13,18-19H,2,9-11H2,1H3,(H,22,24)/t12-,13-,18+,19+/m0/s1
InChIKeyVFUHGNXIHGMUEL-MBZVMHRFSA-N
XLogP1.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate with MolForge

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Related Compounds

3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-ethoxyphenyl)propanamide
CID 98613012
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 11937487
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 124646863
[2-(2-ethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98324225
[2-(2-ethoxyanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2617314
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793913
ethyl 2-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 125145140
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632745
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
N-[2-(2-chlorophenoxy)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 55439218
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 27601619
[2-(2-chloroanilino)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175642

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (CID 98641122) is [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is CCOc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The InChIKey is VFUHGNXIHGMUEL-MBZVMHRFSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-2-28-15-6-4-3-5-14(15)22-16(24)11-29-17(25)10-23-20(26)18-12-7-8-13(9-12)19(18)21(23)27/h3-8,12-13,18-19H,2,9-11H2,1H3,(H,22,24)/t12-,13-,18+,19+/m0/s1.
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate has a molecular weight of 398.42 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is sourced from PubChem (CID 98641122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).