3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid

C14H21N3O4 — CID 107460768

IUPAC3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(C2CCOC3(CCOCC3)C2)nn1
InChIInChI=1S/C14H21N3O4/c18-13(19)2-1-11-10-17(16-15-11)12-3-6-21-14(9-12)4-7-20-8-5-14/h10,12H,1-9H2,(H,18,19)
InChIKeyIHMBERBUTMRUKO-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.20
Rot. Bonds4

About 3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid

3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid (PubChem CID 107460768) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid
PubChem CID107460768
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(C2CCOC3(CCOCC3)C2)nn1
InChIInChI=1S/C14H21N3O4/c18-13(19)2-1-11-10-17(16-15-11)12-3-6-21-14(9-12)4-7-20-8-5-14/h10,12H,1-9H2,(H,18,19)
InChIKeyIHMBERBUTMRUKO-UHFFFAOYSA-N
XLogP1.20
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]acetic acid
CID 107461399
3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propan-1-amine
CID 106220792
3-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]propan-1-amine
CID 106220794
2-amino-N-[[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]methyl]acetamide
CID 114778703
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
CID 79893701
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
4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344331
3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid
CID 46989749
3-[1-(2-hydroxycyclohexyl)triazol-4-yl]propanoic acid
CID 107460597
N-[[1-(1-oxaspiro[5.5]undecan-4-yl)triazol-4-yl]methyl]propan-1-amine
CID 79909028

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid (CID 107460768) is 3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(C2CCOC3(CCOCC3)C2)nn1.
What is the InChIKey of 3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid?
The InChIKey is IHMBERBUTMRUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c18-13(19)2-1-11-10-17(16-15-11)12-3-6-21-14(9-12)4-7-20-8-5-14/h10,12H,1-9H2,(H,18,19).
What are the key properties of 3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid?
3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).