ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate

C19H17N3O8S — CID 6584478

IUPACethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O8S/c1-2-30-19(25)15-16(11-3-5-13(6-4-11)22(26)27)21(18(24)17(15)23)12-7-9-14(10-8-12)31(20,28)29/h3-10,15-16H,2H2,1H3,(H2,20,28,29)/t15-,16-/m0/s1
InChIKeyXXBUXBOULOWDQU-HOTGVXAUSA-N
MW447.43 g/mol
LogP1.08
Rot. Bonds6

About ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate

ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate (PubChem CID 6584478) has the molecular formula C19H17N3O8S and a molecular weight of 447.43 g/mol. Its IUPAC name is ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
PubChem CID6584478
Molecular FormulaC19H17N3O8S
Molecular Weight447.43 g/mol
Exact Mass447.07
IUPAC Nameethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O8S/c1-2-30-19(25)15-16(11-3-5-13(6-4-11)22(26)27)21(18(24)17(15)23)12-7-9-14(10-8-12)31(20,28)29/h3-10,15-16H,2H2,1H3,(H2,20,28,29)/t15-,16-/m0/s1
InChIKeyXXBUXBOULOWDQU-HOTGVXAUSA-N
XLogP1.08
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727
ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7561891
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl 4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54686983
ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7079517
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 101100110
ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 11211739
4-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 27572338
ethyl 4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 101100111
ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate
CID 156782332

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate (CID 6584478) is ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is XXBUXBOULOWDQU-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H17N3O8S/c1-2-30-19(25)15-16(11-3-5-13(6-4-11)22(26)27)21(18(24)17(15)23)12-7-9-14(10-8-12)31(20,28)29/h3-10,15-16H,2H2,1H3,(H2,20,28,29)/t15-,16-/m0/s1.
What are the key properties of ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 447.43 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 6584478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).