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

C20H18ClN3O4 — CID 7410040

IUPACethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)/C(=N\Nc2ccccc2Cl)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C20H18ClN3O4/c1-3-28-19(27)20(2)17(23-22-15-12-8-7-11-14(15)21)16(25)18(26)24(20)13-9-5-4-6-10-13/h4-12,22H,3H2,1-2H3/b23-17-/t20-/m0/s1
InChIKeySNJFPRTZCVKAJF-MCIDSYJDSA-N
MW399.83 g/mol
LogP3.05
Rot. Bonds5

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

ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate (PubChem CID 7410040) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
PubChem CID7410040
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Nameethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)/C(=N\Nc2ccccc2Cl)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C20H18ClN3O4/c1-3-28-19(27)20(2)17(23-22-15-12-8-7-11-14(15)21)16(25)18(26)24(20)13-9-5-4-6-10-13/h4-12,22H,3H2,1-2H3/b23-17-/t20-/m0/s1
InChIKeySNJFPRTZCVKAJF-MCIDSYJDSA-N
XLogP3.05
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.05
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)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
CID 7411921
ethyl (2S,3E)-1-(4-fluorophenyl)-2-methyl-4,5-dioxo-3-(phenylhydrazinylidene)pyrrolidine-2-carboxylate
CID 7300871
ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2891433
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl 4-(4-chloroanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 3540940
ethyl 4-(2-ethoxycarbonylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2889021
ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
CID 55067667
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 3327045
ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate
CID 106663329
ethyl 4-anilino-3-[2-[2-(4-methoxybenzoyl)hydrazinyl]-2-oxoacetyl]-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 51138450

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate (CID 7410040) is ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C)/C(=N\Nc2ccccc2Cl)C(=O)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The InChIKey is SNJFPRTZCVKAJF-MCIDSYJDSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-3-28-19(27)20(2)17(23-22-15-12-8-7-11-14(15)21)16(25)18(26)24(20)13-9-5-4-6-10-13/h4-12,22H,3H2,1-2H3/b23-17-/t20-/m0/s1.
What are the key properties of ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.05, 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-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 7410040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).