[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C19H20F2N2O5 — CID 7635413

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H20F2N2O5/c20-11-5-6-15(14(21)9-11)22-16(24)10-28-17(25)7-8-23-18(26)12-3-1-2-4-13(12)19(23)27/h5-6,9,12-13H,1-4,7-8,10H2,(H,22,24)/t12-,13-/m0/s1
InChIKeyNRTMWKYQFBQULC-STQMWFEESA-N
MW394.37 g/mol
LogP2.01
Rot. Bonds6

About [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 7635413) has the molecular formula C19H20F2N2O5 and a molecular weight of 394.37 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID7635413
Molecular FormulaC19H20F2N2O5
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H20F2N2O5/c20-11-5-6-15(14(21)9-11)22-16(24)10-28-17(25)7-8-23-18(26)12-3-1-2-4-13(12)19(23)27/h5-6,9,12-13H,1-4,7-8,10H2,(H,22,24)/t12-,13-/m0/s1
InChIKeyNRTMWKYQFBQULC-STQMWFEESA-N
XLogP2.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635529
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635019
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2386377
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645620
[2-(2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635390
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635407
[2-(4-chloroanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635506
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4026704
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635354
[2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 51518213
[2-(3-acetamidoanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635014
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635359

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 7635413) is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is NRTMWKYQFBQULC-STQMWFEESA-N. The full InChI is InChI=1S/C19H20F2N2O5/c20-11-5-6-15(14(21)9-11)22-16(24)10-28-17(25)7-8-23-18(26)12-3-1-2-4-13(12)19(23)27/h5-6,9,12-13H,1-4,7-8,10H2,(H,22,24)/t12-,13-/m0/s1.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 394.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7635413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).