tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate

C16H23F3O3 — CID 150377985

IUPACtert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate
SMILESCC(C)(C)OC(=O)CC(OCC(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C16H23F3O3/c1-15(2,3)22-14(20)8-13(21-9-16(17,18)19)12-7-10-4-5-11(12)6-10/h4-5,10-13H,6-9H2,1-3H3
InChIKeyGZCNQRUSAFYKFL-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate

tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 150377985) has the molecular formula C16H23F3O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate
PubChem CID150377985
Molecular FormulaC16H23F3O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Nametert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate
SMILESCC(C)(C)OC(=O)CC(OCC(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C16H23F3O3/c1-15(2,3)22-14(20)8-13(21-9-16(17,18)19)12-7-10-4-5-11(12)6-10/h4-5,10-13H,6-9H2,1-3H3
InChIKeyGZCNQRUSAFYKFL-UHFFFAOYSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate (CID 150377985) is tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate is CC(C)(C)OC(=O)CC(OCC(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is GZCNQRUSAFYKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O3/c1-15(2,3)22-14(20)8-13(21-9-16(17,18)19)12-7-10-4-5-11(12)6-10/h4-5,10-13H,6-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate?
tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 320.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 150377985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).