2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C23H31F3N2O5 — CID 155840227

IUPAC2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c1-17-4-6-18(7-5-17)13-22-15-21(16-22)12-19(8-11-26-21)25-14-20(24)23-9-2-3-10-23;3-2(4,5)1(6)7/h4-7,19H,2-3,8-16H2,1H3;(H,6,7)
InChIKeyVYLNOPHSOLIAJV-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.00
Rot. Bonds5

About 2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155840227) has the molecular formula C23H31F3N2O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155840227
Molecular FormulaC23H31F3N2O5
Molecular Weight472.50 g/mol
Exact Mass472.22
IUPAC Name2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c1-17-4-6-18(7-5-17)13-22-15-21(16-22)12-19(8-11-26-21)25-14-20(24)23-9-2-3-10-23;3-2(4,5)1(6)7/h4-7,19H,2-3,8-16H2,1H3;(H,6,7)
InChIKeyVYLNOPHSOLIAJV-UHFFFAOYSA-N
XLogP3.00
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124813090
2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785582
2-[[2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 131650208
2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155869013
2-[[2-[(6-methyl-2-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 133145049
2-[[(8R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124807095
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
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
1-[8-(2-oxo-2-pyrrolidin-1-ylethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one
CID 131692868
2-[(4-methoxyphenyl)methyl]-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155834762
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833466
2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155835158

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VYLNOPHSOLIAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.C2HF3O2/c1-17-4-6-18(7-5-17)13-22-15-21(16-22)12-19(8-11-26-21)25-14-20(24)23-9-2-3-10-23;3-2(4,5)1(6)7/h4-7,19H,2-3,8-16H2,1H3;(H,6,7).
What are the key properties of 2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).