3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H24F3NO4S — CID 155840879

IUPAC3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(Cc3ccsc3)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23NO2S.C2HF3O2/c1-17-10-14-8-15(12-18-14)3-5-16(6-4-15)9-13-2-7-19-11-13;3-2(4,5)1(6)7/h2,7,11,14H,3-6,8-10,12H2,1H3;(H,6,7)
InChIKeyXOKHFQRBYIRLMG-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.40
Rot. Bonds4

About 3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155840879) has the molecular formula C17H24F3NO4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155840879
Molecular FormulaC17H24F3NO4S
Molecular Weight395.44 g/mol
Exact Mass395.14
IUPAC Name3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(Cc3ccsc3)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23NO2S.C2HF3O2/c1-17-10-14-8-15(12-18-14)3-5-16(6-4-15)9-13-2-7-19-11-13;3-2(4,5)1(6)7/h2,7,11,14H,3-6,8-10,12H2,1H3;(H,6,7)
InChIKeyXOKHFQRBYIRLMG-UHFFFAOYSA-N
XLogP3.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155840021
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97417981
1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155835236
4-(methoxymethyl)-8-propan-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155860609
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735
3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155833160
3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852908
8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155845816
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
[3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837995
(3S)-3-(methoxymethyl)-8-[(2-methoxyphenyl)methyl]-2-oxa-8-azaspiro[4.5]decane
CID 97418031

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155840879) is 3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(Cc3ccsc3)CC2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is XOKHFQRBYIRLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S.C2HF3O2/c1-17-10-14-8-15(12-18-14)3-5-16(6-4-15)9-13-2-7-19-11-13;3-2(4,5)1(6)7/h2,7,11,14H,3-6,8-10,12H2,1H3;(H,6,7).
What are the key properties of 3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 395.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).