4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal

C13H22N2O3 — CID 166829329

IUPAC4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal
SMILESCCC(C)(C=O)CC(C)(C)N1C(=O)CC(N)C1=O
InChIInChI=1S/C13H22N2O3/c1-5-13(4,8-16)7-12(2,3)15-10(17)6-9(14)11(15)18/h8-9H,5-7,14H2,1-4H3
InChIKeyVHVSETPHFJSEQM-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.86
Rot. Bonds5

About 4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal

4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal (PubChem CID 166829329) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal.

Molecular Properties

Compound Name4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal
PubChem CID166829329
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal
SMILESCCC(C)(C=O)CC(C)(C)N1C(=O)CC(N)C1=O
InChIInChI=1S/C13H22N2O3/c1-5-13(4,8-16)7-12(2,3)15-10(17)6-9(14)11(15)18/h8-9H,5-7,14H2,1-4H3
InChIKeyVHVSETPHFJSEQM-UHFFFAOYSA-N
XLogP0.86
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal?
The IUPAC name of 4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal (CID 166829329) is 4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal.
What is the SMILES notation for 4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal?
The canonical SMILES for 4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal is CCC(C)(C=O)CC(C)(C)N1C(=O)CC(N)C1=O.
What is the InChIKey of 4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal?
The InChIKey is VHVSETPHFJSEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-13(4,8-16)7-12(2,3)15-10(17)6-9(14)11(15)18/h8-9H,5-7,14H2,1-4H3.
What are the key properties of 4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal?
4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal has a molecular weight of 254.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal is sourced from PubChem (CID 166829329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).