[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate

C17H15F4N3O6 — CID 2456902

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCN1/C=C/C(=O)C(F)(F)F)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H15F4N3O6/c18-11-4-3-10(24(28)29)8-12(11)22-15(26)9-30-16(27)13-2-1-6-23(13)7-5-14(25)17(19,20)21/h3-5,7-8,13H,1-2,6,9H2,(H,22,26)/b7-5+/t13-/m1/s1
InChIKeyDHLWFLJSSZEUTQ-VUDGCMKMSA-N
MW433.31 g/mol
LogP2.33
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate (PubChem CID 2456902) has the molecular formula C17H15F4N3O6 and a molecular weight of 433.31 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate
PubChem CID2456902
Molecular FormulaC17H15F4N3O6
Molecular Weight433.31 g/mol
Exact Mass433.09
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCN1/C=C/C(=O)C(F)(F)F)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H15F4N3O6/c18-11-4-3-10(24(28)29)8-12(11)22-15(26)9-30-16(27)13-2-1-6-23(13)7-5-14(25)17(19,20)21/h3-5,7-8,13H,1-2,6,9H2,(H,22,26)/b7-5+/t13-/m1/s1
InChIKeyDHLWFLJSSZEUTQ-VUDGCMKMSA-N
XLogP2.33
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
CID 3296317
N-(4-nitrophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6134901
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944519
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42921045
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632016
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146952
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491755

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate (CID 2456902) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate is O=C(COC(=O)[C@H]1CCCN1/C=C/C(=O)C(F)(F)F)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate?
The InChIKey is DHLWFLJSSZEUTQ-VUDGCMKMSA-N. The full InChI is InChI=1S/C17H15F4N3O6/c18-11-4-3-10(24(28)29)8-12(11)22-15(26)9-30-16(27)13-2-1-6-23(13)7-5-14(25)17(19,20)21/h3-5,7-8,13H,1-2,6,9H2,(H,22,26)/b7-5+/t13-/m1/s1.
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate has a molecular weight of 433.31 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2R)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 2456902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).