3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid

C13H15N3O4 — CID 63259969

IUPAC3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid
SMILESCC(C)C1(C)CC(=O)N(c2nccnc2C(=O)O)C1=O
InChIInChI=1S/C13H15N3O4/c1-7(2)13(3)6-8(17)16(12(13)20)10-9(11(18)19)14-4-5-15-10/h4-5,7H,6H2,1-3H3,(H,18,19)
InChIKeyNAGQLLNNNQBOSV-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.10
Rot. Bonds3

About 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid

3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid (PubChem CID 63259969) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid
PubChem CID63259969
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid
SMILESCC(C)C1(C)CC(=O)N(c2nccnc2C(=O)O)C1=O
InChIInChI=1S/C13H15N3O4/c1-7(2)13(3)6-8(17)16(12(13)20)10-9(11(18)19)14-4-5-15-10/h4-5,7H,6H2,1-3H3,(H,18,19)
InChIKeyNAGQLLNNNQBOSV-UHFFFAOYSA-N
XLogP1.10
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid (CID 63259969) is 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid is CC(C)C1(C)CC(=O)N(c2nccnc2C(=O)O)C1=O.
What is the InChIKey of 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The InChIKey is NAGQLLNNNQBOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-7(2)13(3)6-8(17)16(12(13)20)10-9(11(18)19)14-4-5-15-10/h4-5,7H,6H2,1-3H3,(H,18,19).
What are the key properties of 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid?
3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 63259969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).