2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C18H22F3NO5S — CID 155843303

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCOC1CSC2(C1)CN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21NO3S.C2HF3O2/c1-2-18-13-6-16(21-8-13)9-17(10-16)7-12-3-4-14-15(5-12)20-11-19-14;3-2(4,5)1(6)7/h3-5,13H,2,6-11H2,1H3;(H,6,7)
InChIKeyZNJPFFUMIXFMFI-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.14
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155843303) has the molecular formula C18H22F3NO5S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155843303
Molecular FormulaC18H22F3NO5S
Molecular Weight421.44 g/mol
Exact Mass421.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCOC1CSC2(C1)CN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21NO3S.C2HF3O2/c1-2-18-13-6-16(21-8-13)9-17(10-16)7-12-3-4-14-15(5-12)20-11-19-14;3-2(4,5)1(6)7/h3-5,13H,2,6-11H2,1H3;(H,6,7)
InChIKeyZNJPFFUMIXFMFI-UHFFFAOYSA-N
XLogP3.14
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155860519
7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155831298
2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155833689
2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155862399
2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155859653
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155839865
2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 171695012
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155865776
(3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844660
4-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155830653

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155843303) is 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCOC1CSC2(C1)CN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is ZNJPFFUMIXFMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S.C2HF3O2/c1-2-18-13-6-16(21-8-13)9-17(10-16)7-12-3-4-14-15(5-12)20-11-19-14;3-2(4,5)1(6)7/h3-5,13H,2,6-11H2,1H3;(H,6,7).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 421.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).