2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid

C12H17N3O4 — CID 107461399

IUPAC2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(C2CCOC3(CCOC3)C2)nn1
InChIInChI=1S/C12H17N3O4/c16-11(17)5-9-7-15(14-13-9)10-1-3-19-12(6-10)2-4-18-8-12/h7,10H,1-6,8H2,(H,16,17)
InChIKeyKJWXJKVKXHQTHE-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.42
Rot. Bonds3

About 2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid

2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid (PubChem CID 107461399) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid
PubChem CID107461399
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(C2CCOC3(CCOC3)C2)nn1
InChIInChI=1S/C12H17N3O4/c16-11(17)5-9-7-15(14-13-9)10-1-3-19-12(6-10)2-4-18-8-12/h7,10H,1-6,8H2,(H,16,17)
InChIKeyKJWXJKVKXHQTHE-UHFFFAOYSA-N
XLogP0.42
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid
CID 107460768
3-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]propan-1-amine
CID 106220794
3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propan-1-amine
CID 106220792
2-amino-N-[[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]methyl]acetamide
CID 114778703
1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid
CID 79919425
N-[[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]methyl]ethanamine
CID 79909835
N-[[1-(1-oxaspiro[5.5]undecan-4-yl)triazol-4-yl]methyl]ethanamine
CID 79909032
2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)azetidin-3-yl]acetic acid
CID 79893611
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
CID 79893701
2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)piperazin-1-yl]acetic acid
CID 79894117
3-[1-(2,6-dioxaspiro[4.5]decan-9-yl)piperidin-4-yl]propanoic acid
CID 79901129
4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344331

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid (CID 107461399) is 2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid is O=C(O)Cc1cn(C2CCOC3(CCOC3)C2)nn1.
What is the InChIKey of 2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid?
The InChIKey is KJWXJKVKXHQTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-11(17)5-9-7-15(14-13-9)10-1-3-19-12(6-10)2-4-18-8-12/h7,10H,1-6,8H2,(H,16,17).
What are the key properties of 2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid?
2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid has a molecular weight of 267.28 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).