dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate

C16H18N2O6 — CID 108521058

IUPACdimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)N2CCCC2)c1
InChIInChI=1S/C16H18N2O6/c1-23-15(21)10-5-6-11(16(22)24-2)12(9-10)17-13(19)14(20)18-7-3-4-8-18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,19)
InChIKeyLKDCZPPZNHWKQB-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.82
Rot. Bonds3

About dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate (PubChem CID 108521058) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate
PubChem CID108521058
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Namedimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)N2CCCC2)c1
InChIInChI=1S/C16H18N2O6/c1-23-15(21)10-5-6-11(16(22)24-2)12(9-10)17-13(19)14(20)18-7-3-4-8-18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,19)
InChIKeyLKDCZPPZNHWKQB-UHFFFAOYSA-N
XLogP0.82
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
CID 108986672
dimethyl 2-[[2-(2-methylpiperidin-1-yl)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108523341
dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524502
dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 2974471
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524421
dimethyl 2-[[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108517524
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
N-(2-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 550974
dimethyl 2-[[2-[benzyl(methyl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108518763
dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524500

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate (CID 108521058) is dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)N2CCCC2)c1.
What is the InChIKey of dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is LKDCZPPZNHWKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-23-15(21)10-5-6-11(16(22)24-2)12(9-10)17-13(19)14(20)18-7-3-4-8-18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,19).
What are the key properties of dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 334.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108521058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).