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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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).