1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid)

C22H28F6N2O8 — CID 155866499

IUPAC1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(C)C2(C1)CN(C(=O)COc1ccccc1OC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O4.2C2HF3O2/c1-19-9-14(10-22-2)8-18(19)12-20(13-18)17(21)11-24-16-7-5-4-6-15(16)23-3;2*3-2(4,5)1(6)7/h4-7,14H,8-13H2,1-3H3;2*(H,6,7)
InChIKeyFQKRWDWMTSDIQK-UHFFFAOYSA-N
MW562.46 g/mol
LogP2.52
Rot. Bonds6

About 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid)

1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155866499) has the molecular formula C22H28F6N2O8 and a molecular weight of 562.46 g/mol. Its IUPAC name is 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155866499
Molecular FormulaC22H28F6N2O8
Molecular Weight562.46 g/mol
Exact Mass562.17
IUPAC Name1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(C)C2(C1)CN(C(=O)COc1ccccc1OC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O4.2C2HF3O2/c1-19-9-14(10-22-2)8-18(19)12-20(13-18)17(21)11-24-16-7-5-4-6-15(16)23-3;2*3-2(4,5)1(6)7/h4-7,14H,8-13H2,1-3H3;2*(H,6,7)
InChIKeyFQKRWDWMTSDIQK-UHFFFAOYSA-N
XLogP2.52
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155866783
1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155847913
2,2,2-trifluoro-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533450
(1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135113397
1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
CID 155830450
[5-methyl-7-(pyridin-3-yloxymethyl)-2,5-diazaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155866543
8-(methoxymethyl)-5-methyl-2-(pyridin-2-ylmethyl)-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171693362
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110290223
1-(2,2-dimethylmorpholin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 86981388
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 119105498
2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842720
2-(2-aminophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64570188

Frequently Asked Questions

What is the IUPAC name of 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155866499) is 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid) is COCC1CN(C)C2(C1)CN(C(=O)COc1ccccc1OC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FQKRWDWMTSDIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4.2C2HF3O2/c1-19-9-14(10-22-2)8-18(19)12-20(13-18)17(21)11-24-16-7-5-4-6-15(16)23-3;2*3-2(4,5)1(6)7/h4-7,14H,8-13H2,1-3H3;2*(H,6,7).
What are the key properties of 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155866499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).