2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate

C12H17NO4 — CID 59095461

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO4/c1-4-12(2,3)11(16)17-8-7-13-9(14)5-6-10(13)15/h5-6H,4,7-8H2,1-3H3
InChIKeyMGVOBCGLGUIZJU-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.89
Rot. Bonds5

About 2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate

2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 59095461) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate
PubChem CID59095461
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO4/c1-4-12(2,3)11(16)17-8-7-13-9(14)5-6-10(13)15/h5-6H,4,7-8H2,1-3H3
InChIKeyMGVOBCGLGUIZJU-UHFFFAOYSA-N
XLogP0.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate
CID 60105140
2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl acetate
CID 11446725
3-Methylbutyl 2-(2,5-dioxopyrrol-1-yl)acetate
CID 21880402
Butyl 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 21880408
3-Methylbutyl 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 21880423
Butyl 2-(2,5-dioxopyrrol-1-yl)acetate
CID 21880429
3-Methylbutyl 2-(2,5-dioxopyrrol-1-yl)propanoate
CID 21880431
2-(2,5-Dioxopyrrol-1-yl)ethyl 2,2-dimethylpropanoate
CID 57624369
2-(2,5-Dioxopyrrol-1-yl)ethyl propanoate
CID 58288592
(2,5-Dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate
CID 58803607
2-[Methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate
CID 58803621
2-(2,5-Dioxopyrrol-1-yl)ethyl 2-methylbutanoate
CID 59095400

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate (CID 59095461) is 2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is MGVOBCGLGUIZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-12(2,3)11(16)17-8-7-13-9(14)5-6-10(13)15/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate?
2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 239.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59095461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).