phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

C23H25F3N2O5 — CID 127021946

IUPACphenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)N1CCC[C@]2(C[C@@H](OCc3ccccn3)CO2)C1
InChIInChI=1S/C21H24N2O3.C2HF3O2/c24-20(17-7-2-1-3-8-17)23-12-6-10-21(16-23)13-19(15-26-21)25-14-18-9-4-5-11-22-18;3-2(4,5)1(6)7/h1-5,7-9,11,19H,6,10,12-16H2;(H,6,7)/t19-,21+;/m1./s1
InChIKeyZLPSPWQEJWUSJL-DGXMUYMBSA-N
MW466.46 g/mol
LogP3.70
Rot. Bonds4

About phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021946) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID127021946
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Namephenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)N1CCC[C@]2(C[C@@H](OCc3ccccn3)CO2)C1
InChIInChI=1S/C21H24N2O3.C2HF3O2/c24-20(17-7-2-1-3-8-17)23-12-6-10-21(16-23)13-19(15-26-21)25-14-18-9-4-5-11-22-18;3-2(4,5)1(6)7/h1-5,7-9,11,19H,6,10,12-16H2;(H,6,7)/t19-,21+;/m1./s1
InChIKeyZLPSPWQEJWUSJL-DGXMUYMBSA-N
XLogP3.70
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 127021946) is phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1)N1CCC[C@]2(C[C@@H](OCc3ccccn3)CO2)C1.
What is the InChIKey of phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZLPSPWQEJWUSJL-DGXMUYMBSA-N. The full InChI is InChI=1S/C21H24N2O3.C2HF3O2/c24-20(17-7-2-1-3-8-17)23-12-6-10-21(16-23)13-19(15-26-21)25-14-18-9-4-5-11-22-18;3-2(4,5)1(6)7/h1-5,7-9,11,19H,6,10,12-16H2;(H,6,7)/t19-,21+;/m1./s1.
What are the key properties of phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).