3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid

C14H22N4O3 — CID 107460810

IUPAC3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCC1CCCC(C)N1C(=O)Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C14H22N4O3/c1-10-4-3-5-11(2)18(10)13(19)9-17-8-12(15-16-17)6-7-14(20)21/h8,10-11H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyRQWKCYGYLIDJPN-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.08
Rot. Bonds5

About 3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid

3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid (PubChem CID 107460810) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
PubChem CID107460810
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCC1CCCC(C)N1C(=O)Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C14H22N4O3/c1-10-4-3-5-11(2)18(10)13(19)9-17-8-12(15-16-17)6-7-14(20)21/h8,10-11H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyRQWKCYGYLIDJPN-UHFFFAOYSA-N
XLogP1.08
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,6-dimethylpiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66288121
3-[1-(oxolan-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460718
3-[1-(2-cyclopropylethyl)triazol-4-yl]propanoic acid
CID 107460777
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735110
3-[1-(2-hydroxycyclohexyl)triazol-4-yl]propanoic acid
CID 107460597
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
CID 107460705

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid (CID 107460810) is 3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid is CC1CCCC(C)N1C(=O)Cn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
The InChIKey is RQWKCYGYLIDJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10-4-3-5-11(2)18(10)13(19)9-17-8-12(15-16-17)6-7-14(20)21/h8,10-11H,3-7,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid has a molecular weight of 294.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).