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

C17H23FN2O5 — CID 121380739

IUPACethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(OC2CCC3(CC2)OCCO3)nc(CF)n1
InChIInChI=1S/C17H23FN2O5/c1-2-22-16(21)10-12-9-15(20-14(11-18)19-12)25-13-3-5-17(6-4-13)23-7-8-24-17/h9,13H,2-8,10-11H2,1H3
InChIKeyULIOSTCZYOKQJT-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.12
Rot. Bonds6

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

ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate (PubChem CID 121380739) has the molecular formula C17H23FN2O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate
PubChem CID121380739
Molecular FormulaC17H23FN2O5
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Nameethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(OC2CCC3(CC2)OCCO3)nc(CF)n1
InChIInChI=1S/C17H23FN2O5/c1-2-22-16(21)10-12-9-15(20-14(11-18)19-12)25-13-3-5-17(6-4-13)23-7-8-24-17/h9,13H,2-8,10-11H2,1H3
InChIKeyULIOSTCZYOKQJT-UHFFFAOYSA-N
XLogP2.12
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.12
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-(fluoromethyl)pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate (CID 121380739) is ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate is CCOC(=O)Cc1cc(OC2CCC3(CC2)OCCO3)nc(CF)n1.
What is the InChIKey of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate?
The InChIKey is ULIOSTCZYOKQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5/c1-2-22-16(21)10-12-9-15(20-14(11-18)19-12)25-13-3-5-17(6-4-13)23-7-8-24-17/h9,13H,2-8,10-11H2,1H3.
What are the key properties of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate?
ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate has a molecular weight of 354.38 g/mol, XLogP of 2.12, 6 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-(fluoromethyl)pyrimidin-4-yl]acetate is sourced from PubChem (CID 121380739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).