[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C20H21ClN2O5 — CID 24687916

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O5/c1-12(18(25)22-14-6-4-5-13(21)11-14)28-17(24)9-10-23-19(26)15-7-2-3-8-16(15)20(23)27/h2-6,11-12,15-16H,7-10H2,1H3,(H,22,25)
InChIKeyJBDYTQAKOZTYJP-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.55
Rot. Bonds6

About [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 24687916) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID24687916
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O5/c1-12(18(25)22-14-6-4-5-13(21)11-14)28-17(24)9-10-23-19(26)15-7-2-3-8-16(15)20(23)27/h2-6,11-12,15-16H,7-10H2,1H3,(H,22,25)
InChIKeyJBDYTQAKOZTYJP-UHFFFAOYSA-N
XLogP2.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.55
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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Related Compounds

[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 3371875
[2-(3-Chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3576709
[2-(4-Chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5191970
[1-(3-Cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24662033
[1-(3-Chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24687327
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24816592
[1-(2-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 24982778
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24982839
[1-(4-Fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 25163566
[2-(3-Chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803082
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4803803

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 24687916) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is CC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is JBDYTQAKOZTYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-12(18(25)22-14-6-4-5-13(21)11-14)28-17(24)9-10-23-19(26)15-7-2-3-8-16(15)20(23)27/h2-6,11-12,15-16H,7-10H2,1H3,(H,22,25).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 404.85 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 24687916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).