2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid

C12H18N2O3 — CID 82862666

IUPAC2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESCC(=CCN1CCN2C(=O)CCC2C1)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-9(12(16)17)4-5-13-6-7-14-10(8-13)2-3-11(14)15/h4,10H,2-3,5-8H2,1H3,(H,16,17)
InChIKeyHFUVETGHCZIJOK-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.32
Rot. Bonds3

About 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid

2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid (PubChem CID 82862666) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
PubChem CID82862666
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESCC(=CCN1CCN2C(=O)CCC2C1)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-9(12(16)17)4-5-13-6-7-14-10(8-13)2-3-11(14)15/h4,10H,2-3,5-8H2,1H3,(H,16,17)
InChIKeyHFUVETGHCZIJOK-UHFFFAOYSA-N
XLogP0.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid (CID 82862666) is 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid is CC(=CCN1CCN2C(=O)CCC2C1)C(=O)O.
What is the InChIKey of 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The InChIKey is HFUVETGHCZIJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(12(16)17)4-5-13-6-7-14-10(8-13)2-3-11(14)15/h4,10H,2-3,5-8H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid is sourced from PubChem (CID 82862666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).