4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

C13H15NO8 — CID 122482406

IUPAC4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESCC(C)C(=O)OCOC(=O)/C=C/C(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C13H15NO8/c1-7(2)13(19)21-6-20-10(16)3-4-11(17)22-8-5-9(15)14-12(8)18/h3-4,7-8H,5-6H2,1-2H3,(H,14,15,18)/b4-3+
InChIKeyXSOXEVMSFNGSFK-ONEGZZNKSA-N
MW313.26 g/mol
LogP-0.80
Rot. Bonds6

About 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (PubChem CID 122482406) has the molecular formula C13H15NO8 and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
PubChem CID122482406
Molecular FormulaC13H15NO8
Molecular Weight313.26 g/mol
Exact Mass313.08
IUPAC Name4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESCC(C)C(=O)OCOC(=O)/C=C/C(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C13H15NO8/c1-7(2)13(19)21-6-20-10(16)3-4-11(17)22-8-5-9(15)14-12(8)18/h3-4,7-8H,5-6H2,1-2H3,(H,14,15,18)/b4-3+
InChIKeyXSOXEVMSFNGSFK-ONEGZZNKSA-N
XLogP-0.80
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-3-yl) pent-2-enoate
CID 139903070
4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122482420
1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122447609
1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
CID 122480500
1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 46179455
1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 122487333
(2,5-dioxopyrrolidin-3-yl) prop-2-enyl carbonate
CID 68668735
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570
sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate
CID 140738806
(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate
CID 170984053
(2,5-dioxopyrrolidin-3-yl) 2-(4-fluorophenyl)propanoate
CID 19102955
1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate;4-O-(4-methylidene-2-oxocyclopentyl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-(4-methylidene-2-oxocyclopentyl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate;4-O-(4-methylidene-2-oxocyclopentyl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;(E)-4-(4-methylidene-2-oxocyclopentyl)oxy-4-oxobut-2-enoic acid;1-O-methyl 4-O-(1-methyl-5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
CID 159195028

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (CID 122482406) is 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is CC(C)C(=O)OCOC(=O)/C=C/C(=O)OC1CC(=O)NC1=O.
What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The InChIKey is XSOXEVMSFNGSFK-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15NO8/c1-7(2)13(19)21-6-20-10(16)3-4-11(17)22-8-5-9(15)14-12(8)18/h3-4,7-8H,5-6H2,1-2H3,(H,14,15,18)/b4-3+.
What are the key properties of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate has a molecular weight of 313.26 g/mol, XLogP of -0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is sourced from PubChem (CID 122482406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).