ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate

C16H18N2O4 — CID 657612

IUPACethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)C1CC(=O)Nc1ccccc1
InChIInChI=1S/C16H18N2O4/c1-3-22-16(21)14-10(2)17-15(20)12(14)9-13(19)18-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyAFWMXBISGGOHMG-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.60
Rot. Bonds5

About ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate

ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate (PubChem CID 657612) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate
PubChem CID657612
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)C1CC(=O)Nc1ccccc1
InChIInChI=1S/C16H18N2O4/c1-3-22-16(21)14-10(2)17-15(20)12(14)9-13(19)18-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyAFWMXBISGGOHMG-UHFFFAOYSA-N
XLogP1.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate?
The IUPAC name of ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate (CID 657612) is ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate is CCOC(=O)C1=C(C)NC(=O)C1CC(=O)Nc1ccccc1.
What is the InChIKey of ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate?
The InChIKey is AFWMXBISGGOHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-22-16(21)14-10(2)17-15(20)12(14)9-13(19)18-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate?
ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-anilino-2-oxoethyl)-5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate is sourced from PubChem (CID 657612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).