1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

C13H16N2O8 — CID 122447609

IUPAC1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESCC(C)C(=O)OCOC(=O)/C=C/C(=O)OCC1NC(=O)NC1=O
InChIInChI=1S/C13H16N2O8/c1-7(2)12(19)23-6-22-10(17)4-3-9(16)21-5-8-11(18)15-13(20)14-8/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15,18,20)/b4-3+
InChIKeyYOZHGSNRPIVUMY-ONEGZZNKSA-N
MW328.28 g/mol
LogP-1.01
Rot. Bonds7

About 1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (PubChem CID 122447609) has the molecular formula C13H16N2O8 and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
PubChem CID122447609
Molecular FormulaC13H16N2O8
Molecular Weight328.28 g/mol
Exact Mass328.09
IUPAC Name1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESCC(C)C(=O)OCOC(=O)/C=C/C(=O)OCC1NC(=O)NC1=O
InChIInChI=1S/C13H16N2O8/c1-7(2)12(19)23-6-22-10(17)4-3-9(16)21-5-8-11(18)15-13(20)14-8/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15,18,20)/b4-3+
InChIKeyYOZHGSNRPIVUMY-ONEGZZNKSA-N
XLogP-1.01
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (CID 122447609) is 1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is CC(C)C(=O)OCOC(=O)/C=C/C(=O)OCC1NC(=O)NC1=O.
What is the InChIKey of 1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The InChIKey is YOZHGSNRPIVUMY-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O8/c1-7(2)12(19)23-6-22-10(17)4-3-9(16)21-5-8-11(18)15-13(20)14-8/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15,18,20)/b4-3+.
What are the key properties of 1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate has a molecular weight of 328.28 g/mol, XLogP of -1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is sourced from PubChem (CID 122447609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).