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

C21H27F3N2O7 — CID 155833689

IUPAC2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CCOC2(C1)CN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O5.C2HF3O2/c1-20(2)18(22)10-23-15-5-6-26-19(8-15)11-21(12-19)9-14-3-4-16-17(7-14)25-13-24-16;3-2(4,5)1(6)7/h3-4,7,15H,5-6,8-13H2,1-2H3;(H,6,7)
InChIKeyOHCDRCGROBZKHK-UHFFFAOYSA-N
MW476.45 g/mol
LogP1.89
Rot. Bonds5

About 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

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 (PubChem CID 155833689) has the molecular formula C21H27F3N2O7 and a molecular weight of 476.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155833689
Molecular FormulaC21H27F3N2O7
Molecular Weight476.45 g/mol
Exact Mass476.18
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CCOC2(C1)CN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O5.C2HF3O2/c1-20(2)18(22)10-23-15-5-6-26-19(8-15)11-21(12-19)9-14-3-4-16-17(7-14)25-13-24-16;3-2(4,5)1(6)7/h3-4,7,15H,5-6,8-13H2,1-2H3;(H,6,7)
InChIKeyOHCDRCGROBZKHK-UHFFFAOYSA-N
XLogP1.89
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
N,N-dimethyl-2-[[(8S)-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]acetamide
CID 124807515
2-[[(8R)-2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide
CID 124809200
2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155840227
2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155869013
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155830608
2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155843303
2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022262
N,N-dimethyl-2-[[2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]acetamide
CID 133141294
2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155824417
(8R)-2-(1,3-benzodioxol-5-ylmethyl)-8-(2-methoxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124789023
8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155833679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)COC1CCOC2(C1)CN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is OHCDRCGROBZKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5.C2HF3O2/c1-20(2)18(22)10-23-15-5-6-26-19(8-15)11-21(12-19)9-14-3-4-16-17(7-14)25-13-24-16;3-2(4,5)1(6)7/h3-4,7,15H,5-6,8-13H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 476.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155833689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).