1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate

C18H14N2O9 — CID 90373482

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
SMILESCC(OC(=O)ON1C(=O)CCC1=O)OC(=O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C18H14N2O9/c1-10(28-18(26)29-20-15(23)7-8-16(20)24)27-17(25)11-3-2-4-12(9-11)19-13(21)5-6-14(19)22/h2-6,9-10H,7-8H2,1H3
InChIKeyWKVRRDYPQMDFBQ-UHFFFAOYSA-N
MW402.32 g/mol
LogP0.84
Rot. Bonds5

About 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 90373482) has the molecular formula C18H14N2O9 and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID90373482
Molecular FormulaC18H14N2O9
Molecular Weight402.32 g/mol
Exact Mass402.07
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
SMILESCC(OC(=O)ON1C(=O)CCC1=O)OC(=O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C18H14N2O9/c1-10(28-18(26)29-20-15(23)7-8-16(20)24)27-17(25)11-3-2-4-12(9-11)19-13(21)5-6-14(19)22/h2-6,9-10H,7-8H2,1H3
InChIKeyWKVRRDYPQMDFBQ-UHFFFAOYSA-N
XLogP0.84
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204595
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732386
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid
CID 175053329
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732340
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307143
1-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]pyrrole-2,5-dione
CID 70995531
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732257
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732402
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8849577
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(2,5-dioxopyrrol-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylate
CID 87060750
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55420479

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate (CID 90373482) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate is CC(OC(=O)ON1C(=O)CCC1=O)OC(=O)c1cccc(N2C(=O)C=CC2=O)c1.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is WKVRRDYPQMDFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O9/c1-10(28-18(26)29-20-15(23)7-8-16(20)24)27-17(25)11-3-2-4-12(9-11)19-13(21)5-6-14(19)22/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 402.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 90373482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).