dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate

C22H22N2O6 — CID 2963132

IUPACdimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1
InChIInChI=1S/C22H22N2O6/c1-13-4-7-16(8-5-13)24-12-15(11-19(24)25)20(26)23-18-10-14(21(27)29-2)6-9-17(18)22(28)30-3/h4-10,15H,11-12H2,1-3H3,(H,23,26)
InChIKeyBARQMDREFNVYIQ-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.56
Rot. Bonds5

About dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2963132) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID2963132
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namedimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1
InChIInChI=1S/C22H22N2O6/c1-13-4-7-16(8-5-13)24-12-15(11-19(24)25)20(26)23-18-10-14(21(27)29-2)6-9-17(18)22(28)30-3/h4-10,15H,11-12H2,1-3H3,(H,23,26)
InChIKeyBARQMDREFNVYIQ-UHFFFAOYSA-N
XLogP2.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate (CID 2963132) is dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1.
What is the InChIKey of dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is BARQMDREFNVYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-13-4-7-16(8-5-13)24-12-15(11-19(24)25)20(26)23-18-10-14(21(27)29-2)6-9-17(18)22(28)30-3/h4-10,15H,11-12H2,1-3H3,(H,23,26).
What are the key properties of dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2963132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).