[methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate

C11H12N2O6 — CID 89150559

IUPAC[methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESCN(OC(=O)CN1C(=O)C=CC1=O)C(=O)CCC=O
InChIInChI=1S/C11H12N2O6/c1-12(8(15)3-2-6-14)19-11(18)7-13-9(16)4-5-10(13)17/h4-6H,2-3,7H2,1H3
InChIKeyOYUSFFNNOKBHSG-UHFFFAOYSA-N
MW268.22 g/mol
LogP-1.19
Rot. Bonds5

About [methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate

[methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate (PubChem CID 89150559) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate
PubChem CID89150559
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name[methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESCN(OC(=O)CN1C(=O)C=CC1=O)C(=O)CCC=O
InChIInChI=1S/C11H12N2O6/c1-12(8(15)3-2-6-14)19-11(18)7-13-9(16)4-5-10(13)17/h4-6H,2-3,7H2,1H3
InChIKeyOYUSFFNNOKBHSG-UHFFFAOYSA-N
XLogP-1.19
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Maleimidoacetic acid N-hydroxysuccinimide ester
CID 3299229
Succinimidyl maleimidopropionate
CID 18546706
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate
CID 18653285
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 18673374
(2,5-Dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 19597164
(2,5-Dioxopyrrolidin-4-id-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;uranium
CID 57552396
(2,5-Dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate
CID 59237936
2-(2,5-Dioxopyrrol-1-yl)acetic acid;1-hydroxypyrrolidine-2,5-dione
CID 66890451
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate
CID 87534301
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 87683064
(3-Methyl-2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate
CID 88533862
[Formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 88583228

Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate (CID 89150559) is [methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate is CN(OC(=O)CN1C(=O)C=CC1=O)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate?
The InChIKey is OYUSFFNNOKBHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-12(8(15)3-2-6-14)19-11(18)7-13-9(16)4-5-10(13)17/h4-6H,2-3,7H2,1H3.
What are the key properties of [methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate?
[methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate has a molecular weight of 268.22 g/mol, XLogP of -1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate is sourced from PubChem (CID 89150559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).