tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol

C13H20F3NO3S — CID 168886457

IUPACtert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol
SMILESCC(C)(C)OC(=O)N1C2C=C(C(F)(F)F)CC1CC2.OS
InChIInChI=1S/C13H18F3NO2.H2OS/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16;1-2/h6,9-10H,4-5,7H2,1-3H3;1-2H
InChIKeyASDRMBJFIBKVRR-UHFFFAOYSA-N
MW327.37 g/mol
LogP4.04
Rot. Bonds

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

tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol (PubChem CID 168886457) has the molecular formula C13H20F3NO3S and a molecular weight of 327.37 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol
PubChem CID168886457
Molecular FormulaC13H20F3NO3S
Molecular Weight327.37 g/mol
Exact Mass327.11
IUPAC Nametert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol
SMILESCC(C)(C)OC(=O)N1C2C=C(C(F)(F)F)CC1CC2.OS
InChIInChI=1S/C13H18F3NO2.H2OS/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16;1-2/h6,9-10H,4-5,7H2,1-3H3;1-2H
InChIKeyASDRMBJFIBKVRR-UHFFFAOYSA-N
XLogP4.04
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol?
The IUPAC name of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol (CID 168886457) is tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol.
What is the SMILES notation for tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol?
The canonical SMILES for tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol is CC(C)(C)OC(=O)N1C2C=C(C(F)(F)F)CC1CC2.OS.
What is the InChIKey of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol?
The InChIKey is ASDRMBJFIBKVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2.H2OS/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16;1-2/h6,9-10H,4-5,7H2,1-3H3;1-2H.
What are the key properties of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol?
tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol has a molecular weight of 327.37 g/mol, XLogP of 4.04, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol is sourced from PubChem (CID 168886457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).