tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H14F3NO3 — CID 169171237

IUPACtert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C=C(C(F)(F)F)[C@@H]1C2
InChIInChI=1S/C12H14F3NO3/c1-11(2,3)19-10(18)16-8-5-6(9(16)17)4-7(8)12(13,14)15/h4,6,8H,5H2,1-3H3/t6-,8-/m0/s1
InChIKeyVURNJOKQBLIYRC-XPUUQOCRSA-N
MW277.24 g/mol
LogP2.64
Rot. Bonds

About tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 169171237) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID169171237
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Nametert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C=C(C(F)(F)F)[C@@H]1C2
InChIInChI=1S/C12H14F3NO3/c1-11(2,3)19-10(18)16-8-5-6(9(16)17)4-7(8)12(13,14)15/h4,6,8H,5H2,1-3H3/t6-,8-/m0/s1
InChIKeyVURNJOKQBLIYRC-XPUUQOCRSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.64
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 (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 169171237) is tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2C=C(C(F)(F)F)[C@@H]1C2.
What is the InChIKey of tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VURNJOKQBLIYRC-XPUUQOCRSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-11(2,3)19-10(18)16-8-5-6(9(16)17)4-7(8)12(13,14)15/h4,6,8H,5H2,1-3H3/t6-,8-/m0/s1.
What are the key properties of tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 277.24 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 169171237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).