3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid

C13H21N3O4 — CID 103973729

IUPAC3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1ncnn1CC(C)C)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-5-20-12(19)13(4,11(17)18)6-10-14-8-15-16(10)7-9(2)3/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyRKDYFPMXVYKQQP-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.13
Rot. Bonds7

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

3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid (PubChem CID 103973729) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid
PubChem CID103973729
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1ncnn1CC(C)C)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-5-20-12(19)13(4,11(17)18)6-10-14-8-15-16(10)7-9(2)3/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyRKDYFPMXVYKQQP-UHFFFAOYSA-N
XLogP1.13
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.13
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-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid (CID 103973729) is 3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid is CCOC(=O)C(C)(Cc1ncnn1CC(C)C)C(=O)O.
What is the InChIKey of 3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid?
The InChIKey is RKDYFPMXVYKQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-5-20-12(19)13(4,11(17)18)6-10-14-8-15-16(10)7-9(2)3/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid?
3-ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.13, 7 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-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 103973729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).