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

C18H23F3N2O5 — CID 71257632

IUPACethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate
SMILESCCOC(=O)C(C)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N2O5/c1-3-25-15(24)11(2)13-10-14(23-16(22-13)18(19,20)21)28-12-4-6-17(7-5-12)26-8-9-27-17/h10-12H,3-9H2,1-2H3
InChIKeyQUOCUGNVQAPAQA-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.23
Rot. Bonds5

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

ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate (PubChem CID 71257632) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate
PubChem CID71257632
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Nameethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate
SMILESCCOC(=O)C(C)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N2O5/c1-3-25-15(24)11(2)13-10-14(23-16(22-13)18(19,20)21)28-12-4-6-17(7-5-12)26-8-9-27-17/h10-12H,3-9H2,1-2H3
InChIKeyQUOCUGNVQAPAQA-UHFFFAOYSA-N
XLogP3.23
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate?
The IUPAC name of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate (CID 71257632) is ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate?
The canonical SMILES for ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate is CCOC(=O)C(C)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate?
The InChIKey is QUOCUGNVQAPAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5/c1-3-25-15(24)11(2)13-10-14(23-16(22-13)18(19,20)21)28-12-4-6-17(7-5-12)26-8-9-27-17/h10-12H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate?
ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate has a molecular weight of 404.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate is sourced from PubChem (CID 71257632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).