1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid

C13H20N4O4 — CID 102745110

IUPAC1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid
SMILESCC1(C)CN(C(=O)Cn2cc(C(=O)O)nn2)CC(C)(C)O1
InChIInChI=1S/C13H20N4O4/c1-12(2)7-16(8-13(3,4)21-12)10(18)6-17-5-9(11(19)20)14-15-17/h5H,6-8H2,1-4H3,(H,19,20)
InChIKeyLXYPTORPLVEZTC-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.39
Rot. Bonds3

About 1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 102745110) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid
PubChem CID102745110
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid
SMILESCC1(C)CN(C(=O)Cn2cc(C(=O)O)nn2)CC(C)(C)O1
InChIInChI=1S/C13H20N4O4/c1-12(2)7-16(8-13(3,4)21-12)10(18)6-17-5-9(11(19)20)14-15-17/h5H,6-8H2,1-4H3,(H,19,20)
InChIKeyLXYPTORPLVEZTC-UHFFFAOYSA-N
XLogP0.39
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid (CID 102745110) is 1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid is CC1(C)CN(C(=O)Cn2cc(C(=O)O)nn2)CC(C)(C)O1.
What is the InChIKey of 1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is LXYPTORPLVEZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-12(2)7-16(8-13(3,4)21-12)10(18)6-17-5-9(11(19)20)14-15-17/h5H,6-8H2,1-4H3,(H,19,20).
What are the key properties of 1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102745110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).