dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

C16H16N2O7 — CID 7819714

IUPACdimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2C(=O)CCC2=O)c1
InChIInChI=1S/C16H16N2O7/c1-24-15(22)9-3-4-10(16(23)25-2)11(7-9)17-12(19)8-18-13(20)5-6-14(18)21/h3-4,7H,5-6,8H2,1-2H3,(H,17,19)
InChIKeyBATDWPSJXFOQRZ-UHFFFAOYSA-N
MW348.31 g/mol
LogP0.35
Rot. Bonds5

About dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 7819714) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID7819714
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Namedimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2C(=O)CCC2=O)c1
InChIInChI=1S/C16H16N2O7/c1-24-15(22)9-3-4-10(16(23)25-2)11(7-9)17-12(19)8-18-13(20)5-6-14(18)21/h3-4,7H,5-6,8H2,1-2H3,(H,17,19)
InChIKeyBATDWPSJXFOQRZ-UHFFFAOYSA-N
XLogP0.35
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11931078
dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate
CID 55341762
dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 2652879
dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
CID 843119
methyl 3-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-methylbenzoate
CID 7920523
dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8537509
dimethyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 2414666
dimethyl 2-[[2-(5-phenyltetrazol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 9419629

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (CID 7819714) is dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2C(=O)CCC2=O)c1.
What is the InChIKey of dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is BATDWPSJXFOQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-24-15(22)9-3-4-10(16(23)25-2)11(7-9)17-12(19)8-18-13(20)5-6-14(18)21/h3-4,7H,5-6,8H2,1-2H3,(H,17,19).
What are the key properties of dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 348.31 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 7819714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).