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

C7H8N2O5 — CID 87156166

IUPAC1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid
SMILESO=C1OC(=O)N2CCN(C(=O)O)CC12
InChIInChI=1S/C7H8N2O5/c10-5-4-3-8(6(11)12)1-2-9(4)7(13)14-5/h4H,1-3H2,(H,11,12)
InChIKeyVCNZMDWKBTVUIL-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.67
Rot. Bonds

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

1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid (PubChem CID 87156166) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is 1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid
PubChem CID87156166
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid
SMILESO=C1OC(=O)N2CCN(C(=O)O)CC12
InChIInChI=1S/C7H8N2O5/c10-5-4-3-8(6(11)12)1-2-9(4)7(13)14-5/h4H,1-3H2,(H,11,12)
InChIKeyVCNZMDWKBTVUIL-UHFFFAOYSA-N
XLogP-0.67
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid?
The IUPAC name of 1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid (CID 87156166) is 1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid is O=C1OC(=O)N2CCN(C(=O)O)CC12.
What is the InChIKey of 1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid?
The InChIKey is VCNZMDWKBTVUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5/c10-5-4-3-8(6(11)12)1-2-9(4)7(13)14-5/h4H,1-3H2,(H,11,12).
What are the key properties of 1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid?
1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 87156166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).