[(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate

C15H13NO6 — CID 11150827

IUPAC[(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate
SMILESCC(=O)O[C@@]12CC(=O)O[C@@H]1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C15H13NO6/c1-9(17)22-15-7-11(18)21-12(15)13(19)16(14(15)20)8-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/t12-,15+/m1/s1
InChIKeySOZOBRDLLOBJNC-DOMZBBRYSA-N
MW303.27 g/mol
LogP0.17
Rot. Bonds3

About [(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate

[(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate (PubChem CID 11150827) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is [(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate.

Molecular Properties

Compound Name[(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate
PubChem CID11150827
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name[(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate
SMILESCC(=O)O[C@@]12CC(=O)O[C@@H]1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C15H13NO6/c1-9(17)22-15-7-11(18)21-12(15)13(19)16(14(15)20)8-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/t12-,15+/m1/s1
InChIKeySOZOBRDLLOBJNC-DOMZBBRYSA-N
XLogP0.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.17
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

Ethyl 2-benzyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 581389
Butyl 2-benzyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3775034
Propan-2-yl 2-benzyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154622
Propyl 2-benzyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154623
[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 10935626
(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione
CID 12056364
Methyl 2-benzyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154621
1-Benzyl-2,5-dioxopyrrolidine-3,4-diyl diacetate
CID 14976990
[(3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 101841170
(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione
CID 139215241
(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione
CID 139215242
(3aR,6R,6aR)-5-benzyl-3a,6-dimethyl-6,6a-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione
CID 139232635

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate?
The IUPAC name of [(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate (CID 11150827) is [(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate.
What is the SMILES notation for [(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate?
The canonical SMILES for [(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate is CC(=O)O[C@@]12CC(=O)O[C@@H]1C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of [(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate?
The InChIKey is SOZOBRDLLOBJNC-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H13NO6/c1-9(17)22-15-7-11(18)21-12(15)13(19)16(14(15)20)8-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/t12-,15+/m1/s1.
What are the key properties of [(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate?
[(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate has a molecular weight of 303.27 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate is sourced from PubChem (CID 11150827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).