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

C10H14N2O5 — CID 103973905

IUPAC3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1nonc1C)C(=O)O
InChIInChI=1S/C10H14N2O5/c1-4-16-9(15)10(3,8(13)14)5-7-6(2)11-17-12-7/h4-5H2,1-3H3,(H,13,14)
InChIKeyOBAGBEICDOTOIG-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.57
Rot. Bonds5

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

3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid (PubChem CID 103973905) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid
PubChem CID103973905
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1nonc1C)C(=O)O
InChIInChI=1S/C10H14N2O5/c1-4-16-9(15)10(3,8(13)14)5-7-6(2)11-17-12-7/h4-5H2,1-3H3,(H,13,14)
InChIKeyOBAGBEICDOTOIG-UHFFFAOYSA-N
XLogP0.57
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.57
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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Related Compounds

3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]propanoic acid
CID 65263737
3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid
CID 107061624
2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 112751497
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740
3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid
CID 103973764
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
3-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid
CID 103973426
3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 113360386
2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 106273990
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid (CID 103973905) is 3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid is CCOC(=O)C(C)(Cc1nonc1C)C(=O)O.
What is the InChIKey of 3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid?
The InChIKey is OBAGBEICDOTOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-4-16-9(15)10(3,8(13)14)5-7-6(2)11-17-12-7/h4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid?
3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 103973905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).