diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate

C23H22N2O7 — CID 141275279

IUPACdiethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C23H22N2O7/c1-3-31-21(27)23(22(28)32-4-2)14-18(20(26)15-9-6-5-7-10-15)19(24-23)16-11-8-12-17(13-16)25(29)30/h5-14,19,24H,3-4H2,1-2H3/t19-/m1/s1
InChIKeyZCZQEWXTKKMYKX-LJQANCHMSA-N
MW438.44 g/mol
LogP2.91
Rot. Bonds8

About diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate

diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate (PubChem CID 141275279) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
PubChem CID141275279
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Namediethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C23H22N2O7/c1-3-31-21(27)23(22(28)32-4-2)14-18(20(26)15-9-6-5-7-10-15)19(24-23)16-11-8-12-17(13-16)25(29)30/h5-14,19,24H,3-4H2,1-2H3/t19-/m1/s1
InChIKeyZCZQEWXTKKMYKX-LJQANCHMSA-N
XLogP2.91
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 45113585
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258169
ethyl 6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2982775
diethyl 2-(benzoyloxymethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 22156972
ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 97182765
diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 22841802
3-O-ethyl 5-O-methyl 2-(3-hydroxy-3-phenylprop-2-enyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70384953
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate?
The IUPAC name of diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate (CID 141275279) is diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate.
What is the SMILES notation for diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate?
The canonical SMILES for diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C=C(C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N1.
What is the InChIKey of diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate?
The InChIKey is ZCZQEWXTKKMYKX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-3-31-21(27)23(22(28)32-4-2)14-18(20(26)15-9-6-5-7-10-15)19(24-23)16-11-8-12-17(13-16)25(29)30/h5-14,19,24H,3-4H2,1-2H3/t19-/m1/s1.
What are the key properties of diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate?
diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate has a molecular weight of 438.44 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate is sourced from PubChem (CID 141275279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).