3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid

C11H14N2O4 — CID 170089577

IUPAC3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid
SMILESCc1nc(C)c(COC(=O)CC(=O)O)nc1C
InChIInChI=1S/C11H14N2O4/c1-6-7(2)13-9(8(3)12-6)5-17-11(16)4-10(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeyKKJGHZFRPXFJTB-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.92
Rot. Bonds4

About 3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid

3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid (PubChem CID 170089577) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid
PubChem CID170089577
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid
SMILESCc1nc(C)c(COC(=O)CC(=O)O)nc1C
InChIInChI=1S/C11H14N2O4/c1-6-7(2)13-9(8(3)12-6)5-17-11(16)4-10(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeyKKJGHZFRPXFJTB-UHFFFAOYSA-N
XLogP0.92
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
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 3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid (CID 170089577) is 3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid is Cc1nc(C)c(COC(=O)CC(=O)O)nc1C.
What is the InChIKey of 3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid?
The InChIKey is KKJGHZFRPXFJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-6-7(2)13-9(8(3)12-6)5-17-11(16)4-10(14)15/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid?
3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid is sourced from PubChem (CID 170089577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).