3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal

C9H14N2O3 — CID 138531855

IUPAC3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal
SMILESCC(C)(CC=O)N1C(=O)CC(N)C1=O
InChIInChI=1S/C9H14N2O3/c1-9(2,3-4-12)11-7(13)5-6(10)8(11)14/h4,6H,3,5,10H2,1-2H3
InChIKeyZRXFLFXLMCPSQF-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.56
Rot. Bonds3

About 3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal

3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal (PubChem CID 138531855) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal.

Molecular Properties

Compound Name3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal
PubChem CID138531855
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal
SMILESCC(C)(CC=O)N1C(=O)CC(N)C1=O
InChIInChI=1S/C9H14N2O3/c1-9(2,3-4-12)11-7(13)5-6(10)8(11)14/h4,6H,3,5,10H2,1-2H3
InChIKeyZRXFLFXLMCPSQF-UHFFFAOYSA-N
XLogP-0.56
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.56
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 3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal?
The IUPAC name of 3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal (CID 138531855) is 3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal.
What is the SMILES notation for 3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal?
The canonical SMILES for 3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal is CC(C)(CC=O)N1C(=O)CC(N)C1=O.
What is the InChIKey of 3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal?
The InChIKey is ZRXFLFXLMCPSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,3-4-12)11-7(13)5-6(10)8(11)14/h4,6H,3,5,10H2,1-2H3.
What are the key properties of 3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal?
3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal has a molecular weight of 198.22 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal is sourced from PubChem (CID 138531855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).