4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

C11H13NO7 — CID 122482275

IUPAC4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1CC(=O)N(CCO)C1=O
InChIInChI=1S/C11H13NO7/c1-18-9(15)2-3-10(16)19-7-6-8(14)12(4-5-13)11(7)17/h2-3,7,13H,4-6H2,1H3/b3-2+
InChIKeyIEFVZRSEXVQUGT-NSCUHMNNSA-N
MW271.23 g/mol
LogP-1.62
Rot. Bonds5

About 4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122482275) has the molecular formula C11H13NO7 and a molecular weight of 271.23 g/mol. Its IUPAC name is 4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122482275
Molecular FormulaC11H13NO7
Molecular Weight271.23 g/mol
Exact Mass271.07
IUPAC Name4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1CC(=O)N(CCO)C1=O
InChIInChI=1S/C11H13NO7/c1-18-9(15)2-3-10(16)19-7-6-8(14)12(4-5-13)11(7)17/h2-3,7,13H,4-6H2,1H3/b3-2+
InChIKeyIEFVZRSEXVQUGT-NSCUHMNNSA-N
XLogP-1.62
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 122482275) is 4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC1CC(=O)N(CCO)C1=O.
What is the InChIKey of 4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is IEFVZRSEXVQUGT-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13NO7/c1-18-9(15)2-3-10(16)19-7-6-8(14)12(4-5-13)11(7)17/h2-3,7,13H,4-6H2,1H3/b3-2+.
What are the key properties of 4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 271.23 g/mol, XLogP of -1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122482275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).