diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate

C19H23NO5 — CID 141275291

IUPACdiethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C(C)=O)[C@@H](c2ccc(C)cc2)N1
InChIInChI=1S/C19H23NO5/c1-5-24-17(22)19(18(23)25-6-2)11-15(13(4)21)16(20-19)14-9-7-12(3)8-10-14/h7-11,16,20H,5-6H2,1-4H3/t16-/m1/s1
InChIKeyJRSQKXFTFHQXJJ-MRXNPFEDSA-N
MW345.40 g/mol
LogP2.02
Rot. Bonds6

About diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate

diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate (PubChem CID 141275291) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
PubChem CID141275291
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namediethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C(C)=O)[C@@H](c2ccc(C)cc2)N1
InChIInChI=1S/C19H23NO5/c1-5-24-17(22)19(18(23)25-6-2)11-15(13(4)21)16(20-19)14-9-7-12(3)8-10-14/h7-11,16,20H,5-6H2,1-4H3/t16-/m1/s1
InChIKeyJRSQKXFTFHQXJJ-MRXNPFEDSA-N
XLogP2.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
CID 141275279
diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate
CID 102326619
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate
CID 102332393
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl 6-methyl-2-(4-methylphenyl)-3-oxo-2,4-dihydro-1H-pyrazine-5-carboxylate
CID 23932086
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate
CID 117059885
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate?
The IUPAC name of diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate (CID 141275291) is diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate.
What is the SMILES notation for diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate?
The canonical SMILES for diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C=C(C(C)=O)[C@@H](c2ccc(C)cc2)N1.
What is the InChIKey of diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate?
The InChIKey is JRSQKXFTFHQXJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23NO5/c1-5-24-17(22)19(18(23)25-6-2)11-15(13(4)21)16(20-19)14-9-7-12(3)8-10-14/h7-11,16,20H,5-6H2,1-4H3/t16-/m1/s1.
What are the key properties of diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate?
diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate is sourced from PubChem (CID 141275291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).