ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate

C19H15FN2O6 — CID 7561891

IUPACethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F
InChIInChI=1S/C19H15FN2O6/c1-2-28-19(25)15-16(13-5-3-4-6-14(13)20)21(18(24)17(15)23)11-7-9-12(10-8-11)22(26)27/h3-10,15-16H,2H2,1H3/t15-,16-/m1/s1
InChIKeyIVHOGLRMTRHDKK-HZPDHXFCSA-N
MW386.34 g/mol
LogP2.57
Rot. Bonds5

About ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate

ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 7561891) has the molecular formula C19H15FN2O6 and a molecular weight of 386.34 g/mol. Its IUPAC name is ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID7561891
Molecular FormulaC19H15FN2O6
Molecular Weight386.34 g/mol
Exact Mass386.09
IUPAC Nameethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F
InChIInChI=1S/C19H15FN2O6/c1-2-28-19(25)15-16(13-5-3-4-6-14(13)20)21(18(24)17(15)23)11-7-9-12(10-8-11)22(26)27/h3-10,15-16H,2H2,1H3/t15-,16-/m1/s1
InChIKeyIVHOGLRMTRHDKK-HZPDHXFCSA-N
XLogP2.57
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 6584478
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 101100110
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate
CID 156782332
ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7079517
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 98375233
ethyl (3R,4R)-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895894
ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159716

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate (CID 7561891) is ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F.
What is the InChIKey of ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is IVHOGLRMTRHDKK-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H15FN2O6/c1-2-28-19(25)15-16(13-5-3-4-6-14(13)20)21(18(24)17(15)23)11-7-9-12(10-8-11)22(26)27/h3-10,15-16H,2H2,1H3/t15-,16-/m1/s1.
What are the key properties of ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate?
ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 386.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7561891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).