ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate

C20H18BrNO4 — CID 7562218

IUPACethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO4/c1-3-26-20(25)16-17(13-6-8-14(21)9-7-13)22(19(24)18(16)23)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyAXRKTXOAZUQRPR-SJORKVTESA-N
MW416.27 g/mol
LogP3.59
Rot. Bonds4

About ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate

ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 7562218) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID7562218
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Nameethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO4/c1-3-26-20(25)16-17(13-6-8-14(21)9-7-13)22(19(24)18(16)23)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyAXRKTXOAZUQRPR-SJORKVTESA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727
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,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7079517
(3R,4R)-3-amino-1-(4-bromophenyl)-4-(4-methylphenyl)azetidin-2-one
CID 124503407
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 91896469
ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 11734575
ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7561891
4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 123456644

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate (CID 7562218) is ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is AXRKTXOAZUQRPR-SJORKVTESA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-3-26-20(25)16-17(13-6-8-14(21)9-7-13)22(19(24)18(16)23)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate?
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 416.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7562218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).