(2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate

C13H11NO7 — CID 67199404

IUPAC(2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate
SMILESO=C1CC(OC(=O)OCOC(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C13H11NO7/c15-10-6-9(11(16)14-10)21-13(18)20-7-19-12(17)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15,16)
InChIKeyLVOYUNJZHROJKM-UHFFFAOYSA-N
MW293.23 g/mol
LogP0.37
Rot. Bonds4

About (2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate

(2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate (PubChem CID 67199404) has the molecular formula C13H11NO7 and a molecular weight of 293.23 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate
PubChem CID67199404
Molecular FormulaC13H11NO7
Molecular Weight293.23 g/mol
Exact Mass293.05
IUPAC Name(2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate
SMILESO=C1CC(OC(=O)OCOC(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C13H11NO7/c15-10-6-9(11(16)14-10)21-13(18)20-7-19-12(17)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15,16)
InChIKeyLVOYUNJZHROJKM-UHFFFAOYSA-N
XLogP0.37
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
(2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate
CID 124680670
3-benzoylpyrrolidine-2,5-dione
CID 15178182
1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
CID 122480500
cyclopropyloxymethyl benzoate
CID 150112957
(3-oxocyclobutyl)methyl benzoate
CID 15531476
1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 98117056
[1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163925057
(2,5-dioxopyrrolidin-3-yl) 2-(4-fluorophenyl)propanoate
CID 19102955
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
bromomethyl benzoate;thiirane
CID 175312292
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate (CID 67199404) is (2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate is O=C1CC(OC(=O)OCOC(=O)c2ccccc2)C(=O)N1.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate?
The InChIKey is LVOYUNJZHROJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO7/c15-10-6-9(11(16)14-10)21-13(18)20-7-19-12(17)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15,16).
What are the key properties of (2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate?
(2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate has a molecular weight of 293.23 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate is sourced from PubChem (CID 67199404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).