tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C16H24F3NO2 — CID 171973121

IUPACtert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCC(F)(F)F)CC1CC2
InChIInChI=1S/C16H24F3NO2/c1-15(2,3)22-14(21)20-12-6-7-13(20)10-11(9-12)5-4-8-16(17,18)19/h9,12-13H,4-8,10H2,1-3H3
InChIKeyVQWGRGGPGOHPLY-UHFFFAOYSA-N
MW319.37 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171973121) has the molecular formula C16H24F3NO2 and a molecular weight of 319.37 g/mol. Its IUPAC name is tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171973121
Molecular FormulaC16H24F3NO2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCC(F)(F)F)CC1CC2
InChIInChI=1S/C16H24F3NO2/c1-15(2,3)22-14(21)20-12-6-7-13(20)10-11(9-12)5-4-8-16(17,18)19/h9,12-13H,4-8,10H2,1-3H3
InChIKeyVQWGRGGPGOHPLY-UHFFFAOYSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171973121) is tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCCC(F)(F)F)CC1CC2.
What is the InChIKey of tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is VQWGRGGPGOHPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO2/c1-15(2,3)22-14(21)20-12-6-7-13(20)10-11(9-12)5-4-8-16(17,18)19/h9,12-13H,4-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 319.37 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171973121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).