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

C20H22F3N3O6 — CID 155833164

IUPAC(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncoc1C(=O)N1CCC[C@]2(C[C@@H](Oc3ccccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-13-16(23-12-20-13)17(22)21-8-4-6-18(11-21)9-14(10-24-18)25-15-5-2-3-7-19-15;3-2(4,5)1(6)7/h2-3,5,7,12,14H,4,6,8-11H2,1H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyXNHHOBPGFXKSPB-CQZNTPMBSA-N
MW457.41 g/mol
LogP2.85
Rot. Bonds3

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

(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155833164) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155833164
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncoc1C(=O)N1CCC[C@]2(C[C@@H](Oc3ccccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-13-16(23-12-20-13)17(22)21-8-4-6-18(11-21)9-14(10-24-18)25-15-5-2-3-7-19-15;3-2(4,5)1(6)7/h2-3,5,7,12,14H,4,6,8-11H2,1H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyXNHHOBPGFXKSPB-CQZNTPMBSA-N
XLogP2.85
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(4-methyl-1,3-oxazol-5-yl)-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419782
phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155850390
1,3-oxazol-4-yl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97484872
(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865414
formic acid;1-[(3R,5R)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 155858200
(3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837829
pyrazin-2-yl-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419587
2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842885
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021945
(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155852730
[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97419892
[(3R,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97420069

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155833164) is (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ncoc1C(=O)N1CCC[C@]2(C[C@@H](Oc3ccccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XNHHOBPGFXKSPB-CQZNTPMBSA-N. The full InChI is InChI=1S/C18H21N3O4.C2HF3O2/c1-13-16(23-12-20-13)17(22)21-8-4-6-18(11-21)9-14(10-24-18)25-15-5-2-3-7-19-15;3-2(4,5)1(6)7/h2-3,5,7,12,14H,4,6,8-11H2,1H3;(H,6,7)/t14-,18+;/m1./s1.
What are the key properties of (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).