[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate

C15H17F3O4 — CID 18345683

IUPAC[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)(C1CCOC1=O)C1CC2C=CC1C2
InChIInChI=1S/C15H17F3O4/c1-14(10-4-5-21-12(10)19,22-13(20)15(16,17)18)11-7-8-2-3-9(11)6-8/h2-3,8-11H,4-7H2,1H3
InChIKeyUSRKXNRBAURDBX-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.63
Rot. Bonds3

About [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate

[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate (PubChem CID 18345683) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
PubChem CID18345683
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)(C1CCOC1=O)C1CC2C=CC1C2
InChIInChI=1S/C15H17F3O4/c1-14(10-4-5-21-12(10)19,22-13(20)15(16,17)18)11-7-8-2-3-9(11)6-8/h2-3,8-11H,4-7H2,1H3
InChIKeyUSRKXNRBAURDBX-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate (CID 18345683) is [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)(C1CCOC1=O)C1CC2C=CC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate?
The InChIKey is USRKXNRBAURDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-14(10-4-5-21-12(10)19,22-13(20)15(16,17)18)11-7-8-2-3-9(11)6-8/h2-3,8-11H,4-7H2,1H3.
What are the key properties of [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate?
[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 318.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 18345683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).