1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid

C9H12N2O5 — CID 174822027

IUPAC1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid
SMILESO=C(O)C1CCC2C(=O)N(C(=O)O)CCN12
InChIInChI=1S/C9H12N2O5/c12-7-5-1-2-6(8(13)14)10(5)3-4-11(7)9(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyJEUJRBPJEXZEGC-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.58
Rot. Bonds1

About 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid

1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid (PubChem CID 174822027) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid
PubChem CID174822027
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid
SMILESO=C(O)C1CCC2C(=O)N(C(=O)O)CCN12
InChIInChI=1S/C9H12N2O5/c12-7-5-1-2-6(8(13)14)10(5)3-4-11(7)9(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyJEUJRBPJEXZEGC-UHFFFAOYSA-N
XLogP-0.58
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid with MolForge

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Related Compounds

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1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid?
The IUPAC name of 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid (CID 174822027) is 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid.
What is the SMILES notation for 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid?
The canonical SMILES for 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid is O=C(O)C1CCC2C(=O)N(C(=O)O)CCN12.
What is the InChIKey of 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid?
The InChIKey is JEUJRBPJEXZEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c12-7-5-1-2-6(8(13)14)10(5)3-4-11(7)9(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid?
1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid has a molecular weight of 228.20 g/mol, XLogP of -0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid is sourced from PubChem (CID 174822027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).