5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid

C13H19N3O3 — CID 79920566

IUPAC5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1C1CCOC2(CCCC2)C1
InChIInChI=1S/C13H19N3O3/c1-9-11(12(17)18)14-15-16(9)10-4-7-19-13(8-10)5-2-3-6-13/h10H,2-8H2,1H3,(H,17,18)
InChIKeyRAWLBILKVNJXAQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.95
Rot. Bonds2

About 5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid

5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid (PubChem CID 79920566) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
PubChem CID79920566
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1C1CCOC2(CCCC2)C1
InChIInChI=1S/C13H19N3O3/c1-9-11(12(17)18)14-15-16(9)10-4-7-19-13(8-10)5-2-3-6-13/h10H,2-8H2,1H3,(H,17,18)
InChIKeyRAWLBILKVNJXAQ-UHFFFAOYSA-N
XLogP1.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
CID 79919671
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 79899673
1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid
CID 79919425
1-[1-(1-oxaspiro[5.5]undecan-4-yl)piperidin-4-yl]ethanone
CID 79906102
1-(5-oxaspiro[3.5]nonan-8-yl)piperidine-4-carboxylic acid
CID 79894727
4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
CID 79919935
1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid
CID 79893998
1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylic acid
CID 62054199
2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)piperidine-2-carboxylic acid
CID 104598676
ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate
CID 79907353
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836
1-[3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910074

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid (CID 79920566) is 5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1C1CCOC2(CCCC2)C1.
What is the InChIKey of 5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid?
The InChIKey is RAWLBILKVNJXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-11(12(17)18)14-15-16(9)10-4-7-19-13(8-10)5-2-3-6-13/h10H,2-8H2,1H3,(H,17,18).
What are the key properties of 5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid?
5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 79920566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).