[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate

C17H23F3O4 — CID 20608157

IUPAC[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
SMILESCC1C2CC(C1C)C(C(C)(OC(=O)C(F)(F)F)C1CCOC1=O)C2
InChIInChI=1S/C17H23F3O4/c1-8-9(2)11-6-10(8)7-13(11)16(3,12-4-5-23-14(12)21)24-15(22)17(18,19)20/h8-13H,4-7H2,1-3H3
InChIKeyBGPMTLACJWUDKN-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.34
Rot. Bonds3

About [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate

[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate (PubChem CID 20608157) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
PubChem CID20608157
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
SMILESCC1C2CC(C1C)C(C(C)(OC(=O)C(F)(F)F)C1CCOC1=O)C2
InChIInChI=1S/C17H23F3O4/c1-8-9(2)11-6-10(8)7-13(11)16(3,12-4-5-23-14(12)21)24-15(22)17(18,19)20/h8-13H,4-7H2,1-3H3
InChIKeyBGPMTLACJWUDKN-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate (CID 20608157) is [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate is CC1C2CC(C1C)C(C(C)(OC(=O)C(F)(F)F)C1CCOC1=O)C2.
What is the InChIKey of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate?
The InChIKey is BGPMTLACJWUDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-8-9(2)11-6-10(8)7-13(11)16(3,12-4-5-23-14(12)21)24-15(22)17(18,19)20/h8-13H,4-7H2,1-3H3.
What are the key properties of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate?
[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 348.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20608157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).