[(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate

C8H9NO6 — CID 16753700

IUPAC[(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)NC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C8H9NO6/c1-3(10)14-5-6(15-4(2)11)8(13)9-7(5)12/h5-6H,1-2H3,(H,9,12,13)/t5-,6+
InChIKeyBOPHLQJBICPEMU-OLQVQODUSA-N
MW215.16 g/mol
LogP-1.49
Rot. Bonds2

About [(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate

[(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate (PubChem CID 16753700) has the molecular formula C8H9NO6 and a molecular weight of 215.16 g/mol. Its IUPAC name is [(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate
PubChem CID16753700
Molecular FormulaC8H9NO6
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name[(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)NC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C8H9NO6/c1-3(10)14-5-6(15-4(2)11)8(13)9-7(5)12/h5-6H,1-2H3,(H,9,12,13)/t5-,6+
InChIKeyBOPHLQJBICPEMU-OLQVQODUSA-N
XLogP-1.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate (CID 16753700) is [(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)NC(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate?
The InChIKey is BOPHLQJBICPEMU-OLQVQODUSA-N. The full InChI is InChI=1S/C8H9NO6/c1-3(10)14-5-6(15-4(2)11)8(13)9-7(5)12/h5-6H,1-2H3,(H,9,12,13)/t5-,6+.
What are the key properties of [(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate?
[(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate has a molecular weight of 215.16 g/mol, XLogP of -1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-acetyloxy-2,5-dioxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 16753700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).