3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid

C13H21NO4 — CID 64701544

IUPAC3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid
SMILESCCC1(CC)CC(=O)N(C(C)(C)CC(=O)O)C1=O
InChIInChI=1S/C13H21NO4/c1-5-13(6-2)7-9(15)14(11(13)18)12(3,4)8-10(16)17/h5-8H2,1-4H3,(H,16,17)
InChIKeyZQZDFBAOKIAIAJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.80
Rot. Bonds5

About 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid

3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid (PubChem CID 64701544) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid
PubChem CID64701544
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid
SMILESCCC1(CC)CC(=O)N(C(C)(C)CC(=O)O)C1=O
InChIInChI=1S/C13H21NO4/c1-5-13(6-2)7-9(15)14(11(13)18)12(3,4)8-10(16)17/h5-8H2,1-4H3,(H,16,17)
InChIKeyZQZDFBAOKIAIAJ-UHFFFAOYSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid
CID 64700178
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile
CID 61124735
1-(1-amino-2-phenylpropan-2-yl)-3,3-diethylpyrrolidine-2,5-dione
CID 105060790
3,3-diethyl-1-(2-hydroxy-2-methylbutyl)pyrrolidine-2,5-dione
CID 65117523
2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 43437490
3,3-diethyl-1-[1-(hydroxymethyl)cyclopentyl]pyrrolidine-2,5-dione
CID 55082024
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 43437473
3,3-diethyl-1-(1-hydroxybutan-2-yl)pyrrolidine-2,5-dione
CID 61207899
1-(2-amino-2-ethylbutyl)-3,3-diethylpyrrolidine-2,5-dione
CID 113283325
3,3-diethyl-1-(4-hydroxybutan-2-yl)pyrrolidine-2,5-dione
CID 83188528
3,3-diethyl-1-(4-hydroxypentan-2-yl)pyrrolidine-2,5-dione
CID 113376656
2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid
CID 78918795

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid (CID 64701544) is 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid is CCC1(CC)CC(=O)N(C(C)(C)CC(=O)O)C1=O.
What is the InChIKey of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid?
The InChIKey is ZQZDFBAOKIAIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-13(6-2)7-9(15)14(11(13)18)12(3,4)8-10(16)17/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid?
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 64701544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).