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

C20H21FN2O5 — CID 25163566

IUPAC[1-(4-fluoroanilino)-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)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5/c1-12(18(25)22-14-8-6-13(21)7-9-14)28-17(24)10-11-23-19(26)15-4-2-3-5-16(15)20(23)27/h2-3,6-9,12,15-16H,4-5,10-11H2,1H3,(H,22,25)
InChIKeyUQOYUEFOTFWENJ-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.04
Rot. Bonds6

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

[1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 25163566) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID25163566
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name[1-(4-fluoroanilino)-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)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5/c1-12(18(25)22-14-8-6-13(21)7-9-14)28-17(24)10-11-23-19(26)15-4-2-3-5-16(15)20(23)27/h2-3,6-9,12,15-16H,4-5,10-11H2,1H3,(H,22,25)
InChIKeyUQOYUEFOTFWENJ-UHFFFAOYSA-N
XLogP2.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.04
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-(3-Fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3606911
2-[(2-Ethylphenyl)amino]-2-oxoethyl 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 3240934
[2-(2-Fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3648300
[2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24816548
[2-(4-Nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 3914702
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4449945
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide
CID 6463330
[2-(2-Fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3936920
[2-(2,5-Difluoroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4275093
[1-(3-Cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24662033
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24816592
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24982839

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 25163566) is [1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [1-(4-fluoroanilino)-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)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is UQOYUEFOTFWENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-12(18(25)22-14-8-6-13(21)7-9-14)28-17(24)10-11-23-19(26)15-4-2-3-5-16(15)20(23)27/h2-3,6-9,12,15-16H,4-5,10-11H2,1H3,(H,22,25).
What are the key properties of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 388.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 25163566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).