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

C10H13NO7 — CID 11507170

IUPAC[(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCO)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C10H13NO7/c1-5(13)17-7-8(18-6(2)14)10(16)11(3-4-12)9(7)15/h7-8,12H,3-4H2,1-2H3/t7-,8-/m1/s1
InChIKeyNXAKUFWWEGXQGT-HTQZYQBOSA-N
MW259.21 g/mol
LogP-1.79
Rot. Bonds4

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

[(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate (PubChem CID 11507170) has the molecular formula C10H13NO7 and a molecular weight of 259.21 g/mol. Its IUPAC name is [(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate
PubChem CID11507170
Molecular FormulaC10H13NO7
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name[(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCO)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C10H13NO7/c1-5(13)17-7-8(18-6(2)14)10(16)11(3-4-12)9(7)15/h7-8,12H,3-4H2,1-2H3/t7-,8-/m1/s1
InChIKeyNXAKUFWWEGXQGT-HTQZYQBOSA-N
XLogP-1.79
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-2,5-dioxopyrrolidin-3-yl acetate
CID 16456053
2-Pyrrolidinone, 1-acetyl-4-(acetyloxy)-, (+-)-
CID 13202145
[(3S)-1-buta-2,3-dienyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 14191050
(r)-1-Methyl-2,5-dioxopyrrolidin-3-yl acetate
CID 129823376
Methyl 2-(3-acetyloxy-2,5-dioxopyrrolidin-1-yl)acetate
CID 21681580
[1-(Cyanomethyl)-2,5-dioxopyrrolidin-3-yl] acetate
CID 21681581
(S)-Ethyl (3-acetoxy-2,5-dioxopyrrolidin-1-YL)acetate
CID 53414786
2-[(3R,4R)-3,4-dimethoxy-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 13261276
[(3R,4R)-4-acetyloxy-1-methyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 15004085
2-(4-Hydroxypyrrolidin-2-on-1-yl)-ethyl acetate
CID 15224821
tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate
CID 22837377
(R/S)-2-(3-acetoxy-2-oxo-1-pyrrolidinyl)acetic acid
CID 54389912

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate (CID 11507170) is [(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(CCO)C(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate?
The InChIKey is NXAKUFWWEGXQGT-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H13NO7/c1-5(13)17-7-8(18-6(2)14)10(16)11(3-4-12)9(7)15/h7-8,12H,3-4H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of [(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate?
[(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate has a molecular weight of 259.21 g/mol, XLogP of -1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 11507170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).