tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C12H18F3NO3 — CID 50986417

IUPACtert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CC2(O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-10(2,3)19-9(17)16-6-7-4-8(16)5-11(7,18)12(13,14)15/h7-8,18H,4-6H2,1-3H3
InChIKeySOIZNWAZILNKII-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.31
Rot. Bonds

About tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 50986417) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID50986417
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Nametert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CC2(O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-10(2,3)19-9(17)16-6-7-4-8(16)5-11(7,18)12(13,14)15/h7-8,18H,4-6H2,1-3H3
InChIKeySOIZNWAZILNKII-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 50986417) is tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CC2(O)C(F)(F)F.
What is the InChIKey of tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SOIZNWAZILNKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-10(2,3)19-9(17)16-6-7-4-8(16)5-11(7,18)12(13,14)15/h7-8,18H,4-6H2,1-3H3.
What are the key properties of tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 50986417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).