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

C13H20N4O4 — CID 82202408

IUPAC5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C13H20N4O4/c1-9-3-5-16(6-4-9)11(18)7-17-10(8-21-2)12(13(19)20)14-15-17/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyKHGNPEIKVRLJNS-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.38
Rot. Bonds5

About 5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 82202408) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID82202408
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C13H20N4O4/c1-9-3-5-16(6-4-9)11(18)7-17-10(8-21-2)12(13(19)20)14-15-17/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyKHGNPEIKVRLJNS-UHFFFAOYSA-N
XLogP0.38
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (CID 82202408) is 5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1CC(=O)N1CCC(C)CC1.
What is the InChIKey of 5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is KHGNPEIKVRLJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-9-3-5-16(6-4-9)11(18)7-17-10(8-21-2)12(13(19)20)14-15-17/h9H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82202408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).