1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid

C7H8N2O5 — CID 87156167

IUPAC1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid
SMILESO=C(O)C1CNCC2C(=O)OC(=O)N12
InChIInChI=1S/C7H8N2O5/c10-5(11)3-1-8-2-4-6(12)14-7(13)9(3)4/h3-4,8H,1-2H2,(H,10,11)
InChIKeyWUMYFOLZWAXOAA-UHFFFAOYSA-N
MW200.15 g/mol
LogP-1.61
Rot. Bonds1

About 1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid

1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid (PubChem CID 87156167) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is 1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid
PubChem CID87156167
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid
SMILESO=C(O)C1CNCC2C(=O)OC(=O)N12
InChIInChI=1S/C7H8N2O5/c10-5(11)3-1-8-2-4-6(12)14-7(13)9(3)4/h3-4,8H,1-2H2,(H,10,11)
InChIKeyWUMYFOLZWAXOAA-UHFFFAOYSA-N
XLogP-1.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid (CID 87156167) is 1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid is O=C(O)C1CNCC2C(=O)OC(=O)N12.
What is the InChIKey of 1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid?
The InChIKey is WUMYFOLZWAXOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5/c10-5(11)3-1-8-2-4-6(12)14-7(13)9(3)4/h3-4,8H,1-2H2,(H,10,11).
What are the key properties of 1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid?
1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 87156167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).