tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C15H20F3NO2 — CID 171974276

IUPACtert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESC=C(C1=CC2CCC(C1)N2C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H20F3NO2/c1-9(15(16,17)18)10-7-11-5-6-12(8-10)19(11)13(20)21-14(2,3)4/h7,11-12H,1,5-6,8H2,2-4H3
InChIKeyGJVKJHLIPGBVCR-UHFFFAOYSA-N
MW303.32 g/mol
LogP4.20
Rot. Bonds1

About tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171974276) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171974276
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Nametert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESC=C(C1=CC2CCC(C1)N2C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H20F3NO2/c1-9(15(16,17)18)10-7-11-5-6-12(8-10)19(11)13(20)21-14(2,3)4/h7,11-12H,1,5-6,8H2,2-4H3
InChIKeyGJVKJHLIPGBVCR-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171974276) is tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is C=C(C1=CC2CCC(C1)N2C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is GJVKJHLIPGBVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-9(15(16,17)18)10-7-11-5-6-12(8-10)19(11)13(20)21-14(2,3)4/h7,11-12H,1,5-6,8H2,2-4H3.
What are the key properties of tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171974276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).