[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate

C16H21F3O4 — CID 20608178

IUPAC[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
SMILESCC1C2CC(C1C)C(C(OC(=O)C(F)(F)F)C1CCOC1=O)C2
InChIInChI=1S/C16H21F3O4/c1-7-8(2)11-5-9(7)6-12(11)13(10-3-4-22-14(10)20)23-15(21)16(17,18)19/h7-13H,3-6H2,1-2H3
InChIKeyOEVZUCAUGABOSX-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.95
Rot. Bonds3

About [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate

[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate (PubChem CID 20608178) has the molecular formula C16H21F3O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
PubChem CID20608178
Molecular FormulaC16H21F3O4
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
SMILESCC1C2CC(C1C)C(C(OC(=O)C(F)(F)F)C1CCOC1=O)C2
InChIInChI=1S/C16H21F3O4/c1-7-8(2)11-5-9(7)6-12(11)13(10-3-4-22-14(10)20)23-15(21)16(17,18)19/h7-13H,3-6H2,1-2H3
InChIKeyOEVZUCAUGABOSX-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate
CID 20608184
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947
3-[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-hydroxyethyl]oxolan-2-one
CID 20608170
methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 161339427
[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756263
3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90927848
[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 159252529
4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one
CID 71217325
methyl (2R)-2-[(3R)-2-oxooxolan-3-yl]propanoate
CID 177494846
1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanol
CID 20721971
(2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate
CID 58611602
(2-oxooxolan-3-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225852

Frequently Asked Questions

What is the IUPAC name of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate (CID 20608178) is [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate is CC1C2CC(C1C)C(C(OC(=O)C(F)(F)F)C1CCOC1=O)C2.
What is the InChIKey of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate?
The InChIKey is OEVZUCAUGABOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O4/c1-7-8(2)11-5-9(7)6-12(11)13(10-3-4-22-14(10)20)23-15(21)16(17,18)19/h7-13H,3-6H2,1-2H3.
What are the key properties of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate?
[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate has a molecular weight of 334.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20608178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).