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

C18H23F3N2O5 — CID 71257262

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

methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate (PubChem CID 71257262) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
• PubChem CID: 71257262
• Molecular Formula: C18H23F3N2O5
• Molecular Weight: 404.39 g/mol
• Exact Mass: 404.16
• IUPAC Name: methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
• InChI: InChI=1S/C18H23F3N2O5/c1-16(2,15(24)25-3)12-10-13(23-14(22-12)18(19,20)21)28-11-4-6-17(7-5-11)26-8-9-27-17/h10-11H,4-9H2,1-3H3
• InChIKey: QXIIXMRFRDTLEI-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 79.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.39
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate?

The IUPAC name of methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate (CID 71257262) is methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate?

The canonical SMILES for methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate is COC(=O)C(C)(C)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.

What is the InChIKey of methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate?

The InChIKey is QXIIXMRFRDTLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5/c1-16(2,15(24)25-3)12-10-13(23-14(22-12)18(19,20)21)28-11-4-6-17(7-5-11)26-8-9-27-17/h10-11H,4-9H2,1-3H3.

What are the key properties of methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate?

methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate has a molecular weight of 404.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate is sourced from PubChem (CID 71257262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).