ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate

C19H16N2O6 — CID 7381056

IUPACethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6/c1-2-27-19(24)15-16(12-8-10-14(11-9-12)21(25)26)20(18(23)17(15)22)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3/t15-,16+/m1/s1
InChIKeyIATXPGJHCOURAM-CVEARBPZSA-N
MW368.35 g/mol
LogP2.43
Rot. Bonds5

About ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate

ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 7381056) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID7381056
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Nameethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6/c1-2-27-19(24)15-16(12-8-10-14(11-9-12)21(25)26)20(18(23)17(15)22)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3/t15-,16+/m1/s1
InChIKeyIATXPGJHCOURAM-CVEARBPZSA-N
XLogP2.43
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.43
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,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 6584478
ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7561891
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 (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7079517
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 11069031
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 101100110
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate (CID 7381056) is ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is IATXPGJHCOURAM-CVEARBPZSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-2-27-19(24)15-16(12-8-10-14(11-9-12)21(25)26)20(18(23)17(15)22)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3/t15-,16+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate?
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 7381056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).