5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid

C17H20N2O6 — CID 168570610

IUPAC5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCCC2)c(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C17H20N2O6/c1-24-15(20)10-13(17(23)25-2)18-11-5-6-14(12(9-11)16(21)22)19-7-3-4-8-19/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,21,22)/b13-10+
InChIKeyIULJUNDDLVGZCJ-JLHYYAGUSA-N
MW348.36 g/mol
LogP1.63
Rot. Bonds6

About 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid

5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 168570610) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
PubChem CID168570610
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCCC2)c(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C17H20N2O6/c1-24-15(20)10-13(17(23)25-2)18-11-5-6-14(12(9-11)16(21)22)19-7-3-4-8-19/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,21,22)/b13-10+
InChIKeyIULJUNDDLVGZCJ-JLHYYAGUSA-N
XLogP1.63
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid with MolForge

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Related Compounds

dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
CID 153184017
2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid
CID 168569728
dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate
CID 168570701
dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate
CID 168568582
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
CID 12955040
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid (CID 168570610) is 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid is COC(=O)/C=C(/Nc1ccc(N2CCCC2)c(C(=O)O)c1)C(=O)OC.
What is the InChIKey of 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is IULJUNDDLVGZCJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-24-15(20)10-13(17(23)25-2)18-11-5-6-14(12(9-11)16(21)22)19-7-3-4-8-19/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,21,22)/b13-10+.
What are the key properties of 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid?
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 348.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 168570610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).