cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

C22H27F3N2O5 — CID 127021431

IUPACcyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1=CCCC1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3.C2HF3O2/c23-19(17-4-1-2-5-17)22-11-3-8-20(15-22)12-18(14-25-20)24-13-16-6-9-21-10-7-16;3-2(4,5)1(6)7/h4,6-7,9-10,18H,1-3,5,8,11-15H2;(H,6,7)/t18-,20+;/m1./s1
InChIKeyUHSQFACETRBRGP-VDWUQFQWSA-N
MW456.46 g/mol
LogP3.49
Rot. Bonds4

About cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021431) has the molecular formula C22H27F3N2O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID127021431
Molecular FormulaC22H27F3N2O5
Molecular Weight456.46 g/mol
Exact Mass456.19
IUPAC Namecyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1=CCCC1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3.C2HF3O2/c23-19(17-4-1-2-5-17)22-11-3-8-20(15-22)12-18(14-25-20)24-13-16-6-9-21-10-7-16;3-2(4,5)1(6)7/h4,6-7,9-10,18H,1-3,5,8,11-15H2;(H,6,7)/t18-,20+;/m1./s1
InChIKeyUHSQFACETRBRGP-VDWUQFQWSA-N
XLogP3.49
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419527
cyclopropyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419539
2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97419542
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97419544
cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419546
phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419561
cyclopenten-1-yl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419567
cyclopenten-1-yl-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419638
cyclopenten-1-yl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97419844
[(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone
CID 97461609
1-[3-(Pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743084
Cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745300

Frequently Asked Questions

What is the IUPAC name of cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 127021431) is cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1=CCCC1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UHSQFACETRBRGP-VDWUQFQWSA-N. The full InChI is InChI=1S/C20H26N2O3.C2HF3O2/c23-19(17-4-1-2-5-17)22-11-3-8-20(15-22)12-18(14-25-20)24-13-16-6-9-21-10-7-16;3-2(4,5)1(6)7/h4,6-7,9-10,18H,1-3,5,8,11-15H2;(H,6,7)/t18-,20+;/m1./s1.
What are the key properties of cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).