3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid

C8H10N2O5 — CID 103973426

IUPAC3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1nonc1C)C(=O)O
InChIInChI=1S/C8H10N2O5/c1-4-6(10-15-9-4)3-5(7(11)12)8(13)14-2/h5H,3H2,1-2H3,(H,11,12)
InChIKeyPHZWMMXLKZNSPS-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.21
Rot. Bonds4

About 3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid

3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid (PubChem CID 103973426) has the molecular formula C8H10N2O5 and a molecular weight of 214.18 g/mol. Its IUPAC name is 3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid
PubChem CID103973426
Molecular FormulaC8H10N2O5
Molecular Weight214.18 g/mol
Exact Mass214.06
IUPAC Name3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1nonc1C)C(=O)O
InChIInChI=1S/C8H10N2O5/c1-4-6(10-15-9-4)3-5(7(11)12)8(13)14-2/h5H,3H2,1-2H3,(H,11,12)
InChIKeyPHZWMMXLKZNSPS-UHFFFAOYSA-N
XLogP-0.21
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid (CID 103973426) is 3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid is COC(=O)C(Cc1nonc1C)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid?
The InChIKey is PHZWMMXLKZNSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5/c1-4-6(10-15-9-4)3-5(7(11)12)8(13)14-2/h5H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid?
3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid has a molecular weight of 214.18 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 103973426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).