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

C20H18N2O6 — CID 7529727

IUPACethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O6/c1-3-28-20(25)16-17(13-5-4-6-15(11-13)22(26)27)21(19(24)18(16)23)14-9-7-12(2)8-10-14/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyIPNNFMVROBSTRO-SJORKVTESA-N
MW382.37 g/mol
LogP2.74
Rot. Bonds5

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

ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 7529727) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID7529727
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Nameethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O6/c1-3-28-20(25)16-17(13-5-4-6-15(11-13)22(26)27)21(19(24)18(16)23)14-9-7-12(2)8-10-14/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyIPNNFMVROBSTRO-SJORKVTESA-N
XLogP2.74
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.74
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)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7561891
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
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774527
ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 5299161
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
ethyl 4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54686983

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate (CID 7529727) is ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is IPNNFMVROBSTRO-SJORKVTESA-N. The full InChI is InChI=1S/C20H18N2O6/c1-3-28-20(25)16-17(13-5-4-6-15(11-13)22(26)27)21(19(24)18(16)23)14-9-7-12(2)8-10-14/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate?
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7529727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).