tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate

C16H27FO4 — CID 90275365

IUPACtert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)C1(F)CCC2(CC1)OCCO2
InChIInChI=1S/C16H27FO4/c1-13(2,3)21-12(18)14(4,5)15(17)6-8-16(9-7-15)19-10-11-20-16/h6-11H2,1-5H3
InChIKeyPHMDTUREYWXLTI-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate

tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate (PubChem CID 90275365) has the molecular formula C16H27FO4 and a molecular weight of 302.39 g/mol. Its IUPAC name is tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate
PubChem CID90275365
Molecular FormulaC16H27FO4
Molecular Weight302.39 g/mol
Exact Mass302.19
IUPAC Nametert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)C1(F)CCC2(CC1)OCCO2
InChIInChI=1S/C16H27FO4/c1-13(2,3)21-12(18)14(4,5)15(17)6-8-16(9-7-15)19-10-11-20-16/h6-11H2,1-5H3
InChIKeyPHMDTUREYWXLTI-UHFFFAOYSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate?
The IUPAC name of tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate (CID 90275365) is tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)C1(F)CCC2(CC1)OCCO2.
What is the InChIKey of tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate?
The InChIKey is PHMDTUREYWXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FO4/c1-13(2,3)21-12(18)14(4,5)15(17)6-8-16(9-7-15)19-10-11-20-16/h6-11H2,1-5H3.
What are the key properties of tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate?
tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate has a molecular weight of 302.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate is sourced from PubChem (CID 90275365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).