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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Related Compounds

1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid
CID 102745110
1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289138
1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 114539319
1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid
CID 66288078
1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289534
2-[4-(4,4-dimethylpiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66289817
1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 66288894
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289328
2-[4-(hydroxymethyl)triazol-1-yl]-1-(4-methyl-4-phenylpiperidin-1-yl)ethanone
CID 75388098
1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66287894
1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289739

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).