1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

C13H20N4O3 — CID 66290172

IUPAC1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCC1(C)CCN(C(=O)Cn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C13H20N4O3/c1-3-13(2)4-6-16(7-5-13)11(18)9-17-8-10(12(19)20)14-15-17/h8H,3-7,9H2,1-2H3,(H,19,20)
InChIKeyUEZIHQOFQTWZKW-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.01
Rot. Bonds4

About 1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66290172) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66290172
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCC1(C)CCN(C(=O)Cn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C13H20N4O3/c1-3-13(2)4-6-16(7-5-13)11(18)9-17-8-10(12(19)20)14-15-17/h8H,3-7,9H2,1-2H3,(H,19,20)
InChIKeyUEZIHQOFQTWZKW-UHFFFAOYSA-N
XLogP1.01
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (CID 66290172) is 1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is CCC1(C)CCN(C(=O)Cn2cc(C(=O)O)nn2)CC1.
What is the InChIKey of 1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is UEZIHQOFQTWZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-13(2)4-6-16(7-5-13)11(18)9-17-8-10(12(19)20)14-15-17/h8H,3-7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66290172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).