[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate

C15H18F3NO5 — CID 166930163

IUPAC[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate
SMILESO=C(CN1CCOCC1)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2
InChIInChI=1S/C15H18F3NO5/c16-15(17,18)14-6-8-5-9(14)12(24-13(14)21)11(8)23-10(20)7-19-1-3-22-4-2-19/h8-9,11-12H,1-7H2
InChIKeyQLSDRGNGRUWZTP-UHFFFAOYSA-N
MW349.31 g/mol
LogP0.74
Rot. Bonds3

About [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate

[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate (PubChem CID 166930163) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate.

Molecular Properties

Compound Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate
PubChem CID166930163
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate
SMILESO=C(CN1CCOCC1)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2
InChIInChI=1S/C15H18F3NO5/c16-15(17,18)14-6-8-5-9(14)12(24-13(14)21)11(8)23-10(20)7-19-1-3-22-4-2-19/h8-9,11-12H,1-7H2
InChIKeyQLSDRGNGRUWZTP-UHFFFAOYSA-N
XLogP0.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate with MolForge

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Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate
CID 10473147
(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
CID 58186182
methyl 2-morpholin-4-ylacetate
CID 1268178
(8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate
CID 54481795
(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate
CID 170264854
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-morpholin-4-ylacetate
CID 4689531
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4,4-dimethylpentanoate
CID 91480973
[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate
CID 139142546

Frequently Asked Questions

What is the IUPAC name of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate?
The IUPAC name of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate (CID 166930163) is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate.
What is the SMILES notation for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate?
The canonical SMILES for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate is O=C(CN1CCOCC1)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2.
What is the InChIKey of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate?
The InChIKey is QLSDRGNGRUWZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5/c16-15(17,18)14-6-8-5-9(14)12(24-13(14)21)11(8)23-10(20)7-19-1-3-22-4-2-19/h8-9,11-12H,1-7H2.
What are the key properties of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate?
[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate has a molecular weight of 349.31 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate is sourced from PubChem (CID 166930163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).