2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid

C16H17F3N2O7 — CID 71257681

IUPAC2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C16H17F3N2O7/c17-16(18,19)14-20-9(11(12(22)23)13(24)25)7-10(21-14)28-8-1-3-15(4-2-8)26-5-6-27-15/h7-8,11H,1-6H2,(H,22,23)(H,24,25)
InChIKeyQSLLTUAMNLMESG-UHFFFAOYSA-N
MW406.31 g/mol
LogP1.81
Rot. Bonds5

About 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid

2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid (PubChem CID 71257681) has the molecular formula C16H17F3N2O7 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid.

Molecular Properties

Compound Name2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid
PubChem CID71257681
Molecular FormulaC16H17F3N2O7
Molecular Weight406.31 g/mol
Exact Mass406.10
IUPAC Name2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C16H17F3N2O7/c17-16(18,19)14-20-9(11(12(22)23)13(24)25)7-10(21-14)28-8-1-3-15(4-2-8)26-5-6-27-15/h7-8,11H,1-6H2,(H,22,23)(H,24,25)
InChIKeyQSLLTUAMNLMESG-UHFFFAOYSA-N
XLogP1.81
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
CID 71257262
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanedioic acid
CID 71257269
(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-1-ol
CID 71257298
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257309
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropan-1-ol
CID 71257347
Methyl 1-[6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropanecarboxylate
CID 71257370
[1-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropyl]methanol
CID 71257406
4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257478
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid
CID 71257497
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid
CID 71257499
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propane-1,2-diol
CID 71257537
4-[6-[(2R)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257538

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid?
The IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid (CID 71257681) is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid.
What is the SMILES notation for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid?
The canonical SMILES for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid is O=C(O)C(C(=O)O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid?
The InChIKey is QSLLTUAMNLMESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O7/c17-16(18,19)14-20-9(11(12(22)23)13(24)25)7-10(21-14)28-8-1-3-15(4-2-8)26-5-6-27-15/h7-8,11H,1-6H2,(H,22,23)(H,24,25).
What are the key properties of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid?
2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid has a molecular weight of 406.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid is sourced from PubChem (CID 71257681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).