3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C16H24N2O4 — CID 550762

IUPAC3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC(C)C1C(=O)N2CCCC2C(=O)N1C(=O)C(=O)C(C)C
InChIInChI=1S/C16H24N2O4/c1-5-10(4)12-15(21)17-8-6-7-11(17)14(20)18(12)16(22)13(19)9(2)3/h9-12H,5-8H2,1-4H3
InChIKeyQHGIIEZACGULFI-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.99
Rot. Bonds4

About 3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 550762) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID550762
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC(C)C1C(=O)N2CCCC2C(=O)N1C(=O)C(=O)C(C)C
InChIInChI=1S/C16H24N2O4/c1-5-10(4)12-15(21)17-8-6-7-11(17)14(20)18(12)16(22)13(19)9(2)3/h9-12H,5-8H2,1-4H3
InChIKeyQHGIIEZACGULFI-UHFFFAOYSA-N
XLogP0.99
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 550762) is 3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CCC(C)C1C(=O)N2CCCC2C(=O)N1C(=O)C(=O)C(C)C.
What is the InChIKey of 3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is QHGIIEZACGULFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-5-10(4)12-15(21)17-8-6-7-11(17)14(20)18(12)16(22)13(19)9(2)3/h9-12H,5-8H2,1-4H3.
What are the key properties of 3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 308.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-(3-methyl-2-oxobutanoyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 550762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).