[(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate

C9H11NO6 — CID 15004085

IUPAC[(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(C)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C9H11NO6/c1-4(11)15-6-7(16-5(2)12)9(14)10(3)8(6)13/h6-7H,1-3H3/t6-,7-/m1/s1
InChIKeyUEMZXWXITNRCAQ-RNFRBKRXSA-N
MW229.19 g/mol
LogP-1.15
Rot. Bonds2

About [(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate

[(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate (PubChem CID 15004085) has the molecular formula C9H11NO6 and a molecular weight of 229.19 g/mol. Its IUPAC name is [(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate
PubChem CID15004085
Molecular FormulaC9H11NO6
Molecular Weight229.19 g/mol
Exact Mass229.06
IUPAC Name[(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(C)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C9H11NO6/c1-4(11)15-6-7(16-5(2)12)9(14)10(3)8(6)13/h6-7H,1-3H3/t6-,7-/m1/s1
InChIKeyUEMZXWXITNRCAQ-RNFRBKRXSA-N
XLogP-1.15
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
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 [(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate (CID 15004085) is [(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(C)C(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate?
The InChIKey is UEMZXWXITNRCAQ-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H11NO6/c1-4(11)15-6-7(16-5(2)12)9(14)10(3)8(6)13/h6-7H,1-3H3/t6-,7-/m1/s1.
What are the key properties of [(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate?
[(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate has a molecular weight of 229.19 g/mol, XLogP of -1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 15004085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).