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

C11H15NO4 — CID 59095400

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c1-3-8(2)11(15)16-7-6-12-9(13)4-5-10(12)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHTECWPDZWQOCFI-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.50
Rot. Bonds5

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

2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate (PubChem CID 59095400) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate
PubChem CID59095400
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c1-3-8(2)11(15)16-7-6-12-9(13)4-5-10(12)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHTECWPDZWQOCFI-UHFFFAOYSA-N
XLogP0.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.50
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

Ethyl maleimidoacetate
CID 6539156
[(2R)-2-(2,5-dioxopyrrol-1-yl)butyl] acetate
CID 57328062
N-[2-(2-Bromoisobutyryloxy)ethyl]maleimide
CID 102356741
2-(2,5-Dioxopyrrol-1-yl)ethyl 4,4,4-trifluorobutanoate
CID 162534842
2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl acetate
CID 11446725
methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
CID 11499467
2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)ethyl prop-2-enoate
CID 18620376
3-Methylbutyl 2-(2,5-dioxopyrrol-1-yl)acetate
CID 21880402
Ethyl 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 21880405
Butyl 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 21880408
Propyl 2-(2,5-dioxopyrrol-1-yl)acetate
CID 21880412
n-Pentyl maleimidoacetate
CID 21880419

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate (CID 59095400) is 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate?
The InChIKey is HTECWPDZWQOCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-8(2)11(15)16-7-6-12-9(13)4-5-10(12)14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate?
2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate has a molecular weight of 225.24 g/mol, XLogP of 0.50, 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-methylbutanoate is sourced from PubChem (CID 59095400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).