[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

C20H17F3N2O4 — CID 8727915

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H17F3N2O4/c1-11(19(27)24-15-8-7-14(21)17(22)18(15)23)29-20(28)12-4-2-5-13(10-12)25-9-3-6-16(25)26/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,24,27)/t11-/m0/s1
InChIKeyRBBPWGRIQIDMPX-NSHDSACASA-N
MW406.36 g/mol
LogP3.41
Rot. Bonds5

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8727915) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8727915
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H17F3N2O4/c1-11(19(27)24-15-8-7-14(21)17(22)18(15)23)29-20(28)12-4-2-5-13(10-12)25-9-3-6-16(25)26/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,24,27)/t11-/m0/s1
InChIKeyRBBPWGRIQIDMPX-NSHDSACASA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
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[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727944
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609947
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18277261
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46670091
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
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[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
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[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55421009
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727986
[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728071
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8727915) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is C[C@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is RBBPWGRIQIDMPX-NSHDSACASA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-11(19(27)24-15-8-7-14(21)17(22)18(15)23)29-20(28)12-4-2-5-13(10-12)25-9-3-6-16(25)26/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,24,27)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 406.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8727915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).