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

C16H19F3N2O5 — CID 71257497

IUPAC2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N2O5/c1-9(13(22)23)11-8-12(21-14(20-11)16(17,18)19)26-10-2-4-15(5-3-10)24-6-7-25-15/h8-10H,2-7H2,1H3,(H,22,23)
InChIKeyPOLZODUABGVOJS-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.75
Rot. Bonds4

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

2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid (PubChem CID 71257497) has the molecular formula C16H19F3N2O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid
PubChem CID71257497
Molecular FormulaC16H19F3N2O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N2O5/c1-9(13(22)23)11-8-12(21-14(20-11)16(17,18)19)26-10-2-4-15(5-3-10)24-6-7-25-15/h8-10H,2-7H2,1H3,(H,22,23)
InChIKeyPOLZODUABGVOJS-UHFFFAOYSA-N
XLogP2.75
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid?
The IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid (CID 71257497) is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid is CC(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]propanoic acid?
The InChIKey is POLZODUABGVOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5/c1-9(13(22)23)11-8-12(21-14(20-11)16(17,18)19)26-10-2-4-15(5-3-10)24-6-7-25-15/h8-10H,2-7H2,1H3,(H,22,23).
What are the key properties of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid?
2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid has a molecular weight of 376.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]propanoic acid is sourced from PubChem (CID 71257497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).