[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C20H16ClFN2O5 — CID 2597263

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C20H16ClFN2O5/c1-10(24-18(26)13-5-3-4-6-14(13)19(24)27)20(28)29-11(2)17(25)23-16-8-7-12(22)9-15(16)21/h3-11H,1-2H3,(H,23,25)/t10-,11-/m0/s1
InChIKeyWMPLABSNMDMXDZ-QWRGUYRKSA-N
MW418.81 g/mol
LogP3.03
Rot. Bonds5

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2597263) has the molecular formula C20H16ClFN2O5 and a molecular weight of 418.81 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2597263
Molecular FormulaC20H16ClFN2O5
Molecular Weight418.81 g/mol
Exact Mass418.07
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C20H16ClFN2O5/c1-10(24-18(26)13-5-3-4-6-14(13)19(24)27)20(28)29-11(2)17(25)23-16-8-7-12(22)9-15(16)21/h3-11H,1-2H3,(H,23,25)/t10-,11-/m0/s1
InChIKeyWMPLABSNMDMXDZ-QWRGUYRKSA-N
XLogP3.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 53.03
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

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 31278107
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597285
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804404
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926677
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926576
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597444
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596961
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596951

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2597263) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is WMPLABSNMDMXDZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C20H16ClFN2O5/c1-10(24-18(26)13-5-3-4-6-14(13)19(24)27)20(28)29-11(2)17(25)23-16-8-7-12(22)9-15(16)21/h3-11H,1-2H3,(H,23,25)/t10-,11-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 418.81 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2597263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).