[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate

C13H13N3O7 — CID 155215903

IUPAC[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate
SMILESCC(=O)ON1C(=O)CC(NC(=O)CCN2C(=O)C=CC2=O)C1=O
InChIInChI=1S/C13H13N3O7/c1-7(17)23-16-12(21)6-8(13(16)22)14-9(18)4-5-15-10(19)2-3-11(15)20/h2-3,8H,4-6H2,1H3,(H,14,18)
InChIKeyWVBSUYLLFVDCNR-UHFFFAOYSA-N
MW323.26 g/mol
LogP-1.98
Rot. Bonds5

About [3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate

[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate (PubChem CID 155215903) has the molecular formula C13H13N3O7 and a molecular weight of 323.26 g/mol. Its IUPAC name is [3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate.

Molecular Properties

Compound Name[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate
PubChem CID155215903
Molecular FormulaC13H13N3O7
Molecular Weight323.26 g/mol
Exact Mass323.08
IUPAC Name[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate
SMILESCC(=O)ON1C(=O)CC(NC(=O)CCN2C(=O)C=CC2=O)C1=O
InChIInChI=1S/C13H13N3O7/c1-7(17)23-16-12(21)6-8(13(16)22)14-9(18)4-5-15-10(19)2-3-11(15)20/h2-3,8H,4-6H2,1H3,(H,14,18)
InChIKeyWVBSUYLLFVDCNR-UHFFFAOYSA-N
XLogP-1.98
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate?
The IUPAC name of [3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate (CID 155215903) is [3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate.
What is the SMILES notation for [3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate?
The canonical SMILES for [3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate is CC(=O)ON1C(=O)CC(NC(=O)CCN2C(=O)C=CC2=O)C1=O.
What is the InChIKey of [3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate?
The InChIKey is WVBSUYLLFVDCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O7/c1-7(17)23-16-12(21)6-8(13(16)22)14-9(18)4-5-15-10(19)2-3-11(15)20/h2-3,8H,4-6H2,1H3,(H,14,18).
What are the key properties of [3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate?
[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate has a molecular weight of 323.26 g/mol, XLogP of -1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate is sourced from PubChem (CID 155215903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).