ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate

C20H22N2O5 — CID 4826489

IUPACethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C20H22N2O5/c1-2-27-20(26)13-7-9-14(10-8-13)21-17(23)11-12-22-18(24)15-5-3-4-6-16(15)19(22)25/h3-4,7-10,15-16H,2,5-6,11-12H2,1H3,(H,21,23)
InChIKeyNJQGBENKAPWPLQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.14
Rot. Bonds6

About ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate

ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate (PubChem CID 4826489) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
PubChem CID4826489
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nameethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C20H22N2O5/c1-2-27-20(26)13-7-9-14(10-8-13)21-17(23)11-12-22-18(24)15-5-3-4-6-16(15)19(22)25/h3-4,7-10,15-16H,2,5-6,11-12H2,1H3,(H,21,23)
InChIKeyNJQGBENKAPWPLQ-UHFFFAOYSA-N
XLogP2.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.14
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'}

Analyze ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate with MolForge

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Related Compounds

butyl 4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]benzoate
CID 9466611
ethyl 4-[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
CID 98322220
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644815
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 30826352
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
[2-(4-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645517
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351397
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide
CID 51512137
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 9328434
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 7918663

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate (CID 4826489) is ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is NJQGBENKAPWPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-27-20(26)13-7-9-14(10-8-13)21-17(23)11-12-22-18(24)15-5-3-4-6-16(15)19(22)25/h3-4,7-10,15-16H,2,5-6,11-12H2,1H3,(H,21,23).
What are the key properties of ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate?
ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 4826489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).