tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C13H18F3NO4S — CID 137346731

IUPACtert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(S(=O)(=O)C(F)(F)F)CC1CC2
InChIInChI=1S/C13H18F3NO4S/c1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22(19,20)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3
InChIKeyUVJBDAQGQSIOKP-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.98
Rot. Bonds1

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

tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 137346731) has the molecular formula C13H18F3NO4S and a molecular weight of 341.35 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID137346731
Molecular FormulaC13H18F3NO4S
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC Nametert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(S(=O)(=O)C(F)(F)F)CC1CC2
InChIInChI=1S/C13H18F3NO4S/c1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22(19,20)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3
InChIKeyUVJBDAQGQSIOKP-UHFFFAOYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973120
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970738
tert-butyl 3-(5-fluoro-6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972684
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972567
tert-butyl 3-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 137346731) is tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(S(=O)(=O)C(F)(F)F)CC1CC2.
What is the InChIKey of tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is UVJBDAQGQSIOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4S/c1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22(19,20)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 341.35 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 137346731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).