ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate

C20H18FN3O4 — CID 7411921

IUPACethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)/C(=N\Nc2ccc(F)cc2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C20H18FN3O4/c1-3-28-19(27)20(2)17(23-22-14-11-9-13(21)10-12-14)16(25)18(26)24(20)15-7-5-4-6-8-15/h4-12,22H,3H2,1-2H3/b23-17-/t20-/m0/s1
InChIKeyODMBDTWNOCSLOE-MCIDSYJDSA-N
MW383.38 g/mol
LogP2.53
Rot. Bonds5

About ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate

ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate (PubChem CID 7411921) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
PubChem CID7411921
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Nameethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)/C(=N\Nc2ccc(F)cc2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C20H18FN3O4/c1-3-28-19(27)20(2)17(23-22-14-11-9-13(21)10-12-14)16(25)18(26)24(20)15-7-5-4-6-8-15/h4-12,22H,3H2,1-2H3/b23-17-/t20-/m0/s1
InChIKeyODMBDTWNOCSLOE-MCIDSYJDSA-N
XLogP2.53
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3E)-1-(4-fluorophenyl)-2-methyl-4,5-dioxo-3-(phenylhydrazinylidene)pyrrolidine-2-carboxylate
CID 7300871
ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
CID 7410040
ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2891433
ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 3327045
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
ethyl 4-(4-chloroanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 3540940
ethyl 4-anilino-3-[2-[2-(4-methoxybenzoyl)hydrazinyl]-2-oxoacetyl]-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 51138450
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
2-carboxy-4-[[(5R)-5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl]amino]phenolate
CID 54715393
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate
CID 86700962

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate (CID 7411921) is ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C)/C(=N\Nc2ccc(F)cc2)C(=O)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The InChIKey is ODMBDTWNOCSLOE-MCIDSYJDSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-3-28-19(27)20(2)17(23-22-14-11-9-13(21)10-12-14)16(25)18(26)24(20)15-7-5-4-6-8-15/h4-12,22H,3H2,1-2H3/b23-17-/t20-/m0/s1.
What are the key properties of ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate has a molecular weight of 383.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 7411921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).