[(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate

C13H17F3O4 — CID 10661430

IUPAC[(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate
SMILESCC(=O)OC1C[C@@H]2CC(OC(=O)C(F)(F)F)C[C@H](C1)C2
InChIInChI=1S/C13H17F3O4/c1-7(17)19-10-3-8-2-9(4-10)6-11(5-8)20-12(18)13(14,15)16/h8-11H,2-6H2,1H3/t8-,9+,10?,11?
InChIKeyAUVHAPMWFJGSKG-IXBNRNDTSA-N
MW294.27 g/mol
LogP2.60
Rot. Bonds2

About [(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate

[(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate (PubChem CID 10661430) has the molecular formula C13H17F3O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is [(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate
PubChem CID10661430
Molecular FormulaC13H17F3O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name[(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate
SMILESCC(=O)OC1C[C@@H]2CC(OC(=O)C(F)(F)F)C[C@H](C1)C2
InChIInChI=1S/C13H17F3O4/c1-7(17)19-10-3-8-2-9(4-10)6-11(5-8)20-12(18)13(14,15)16/h8-11H,2-6H2,1H3/t8-,9+,10?,11?
InChIKeyAUVHAPMWFJGSKG-IXBNRNDTSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate
CID 88872559
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795
[7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate
CID 155294857
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
CID 142155546
5-oxa-2-azaspiro[3.4]octan-7-yl 2,2,2-trifluoroacetate
CID 156635663
[(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate
CID 134858227
(4-cyclohexylcyclohexyl) 2,2,2-trifluoroacetate
CID 91692563
[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 67429484
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 70197099
[(2R,3S)-5-acetyloxy-3-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]methyl 2,2,2-trifluoroacetate
CID 44518465
[(3S,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 67428561
[(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 67429483

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate (CID 10661430) is [(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate is CC(=O)OC1C[C@@H]2CC(OC(=O)C(F)(F)F)C[C@H](C1)C2.
What is the InChIKey of [(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate?
The InChIKey is AUVHAPMWFJGSKG-IXBNRNDTSA-N. The full InChI is InChI=1S/C13H17F3O4/c1-7(17)19-10-3-8-2-9(4-10)6-11(5-8)20-12(18)13(14,15)16/h8-11H,2-6H2,1H3/t8-,9+,10?,11?.
What are the key properties of [(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate?
[(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate has a molecular weight of 294.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10661430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).