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

C15H15NO6 — CID 10935626

IUPAC[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H15NO6/c1-9(17)21-12-13(22-10(2)18)15(20)16(14(12)19)8-11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3/t12-,13+
InChIKeyMGGABTRPYQRCJY-BETUJISGSA-N
MW305.29 g/mol
LogP0.42
Rot. Bonds4

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

[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate (PubChem CID 10935626) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is [(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
PubChem CID10935626
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H15NO6/c1-9(17)21-12-13(22-10(2)18)15(20)16(14(12)19)8-11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3/t12-,13+
InChIKeyMGGABTRPYQRCJY-BETUJISGSA-N
XLogP0.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-Oxazolidinedione, 3-benzyl-
CID 230350
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
1-Benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 519682
5,5-Dimethyl-3-(phenylmethyl)-2,4-oxazolidinedione
CID 232547
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 25162135
3-Benzyl-5-methyl-1,3-oxazolidine-2,4-dione
CID 53355704
[(1S,2S)-2-acetoxy-3-(benzylamino)-1-(benzylcarbamoyl)-3-oxo-propyl] acetate
CID 501444
(3R)-1-benzyl-3,4-dihydroxy-pyrrolidine-2,5-dione
CID 353976
(3R,4S)-1-Benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729942
(S)-1-benzyl-3-hydroxypyrrolidine-2,5-dione
CID 10954694
[(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate
CID 11150827
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 25163099

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate (CID 10935626) is [(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate?
The InChIKey is MGGABTRPYQRCJY-BETUJISGSA-N. The full InChI is InChI=1S/C15H15NO6/c1-9(17)21-12-13(22-10(2)18)15(20)16(14(12)19)8-11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3/t12-,13+.
What are the key properties of [(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate?
[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate has a molecular weight of 305.29 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 10935626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).