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

C16H21N2O5+ — CID 8901831

IUPACdimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+]2CCCC2)c1
InChIInChI=1S/C16H20N2O5/c1-22-15(20)11-5-6-12(16(21)23-2)13(9-11)17-14(19)10-18-7-3-4-8-18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,19)/p+1
InChIKeyCZLQFLJAHWKXRE-UHFFFAOYSA-O
MW321.35 g/mol
LogP-0.12
Rot. Bonds5

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

dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate (PubChem CID 8901831) has the molecular formula C16H21N2O5+ and a molecular weight of 321.35 g/mol. Its IUPAC name is dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
PubChem CID8901831
Molecular FormulaC16H21N2O5+
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namedimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+]2CCCC2)c1
InChIInChI=1S/C16H20N2O5/c1-22-15(20)11-5-6-12(16(21)23-2)13(9-11)17-14(19)10-18-7-3-4-8-18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,19)/p+1
InChIKeyCZLQFLJAHWKXRE-UHFFFAOYSA-O
XLogP-0.12
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11940620
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8583512
methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
CID 8543283
dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
CID 843119
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 7819714
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446510
dimethyl 2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]benzene-1,4-dicarboxylate
CID 9432979
methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
CID 7155492

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate (CID 8901831) is dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+]2CCCC2)c1.
What is the InChIKey of dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is CZLQFLJAHWKXRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2O5/c1-22-15(20)11-5-6-12(16(21)23-2)13(9-11)17-14(19)10-18-7-3-4-8-18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,19)/p+1.
What are the key properties of dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 321.35 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 8901831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).