tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H24F3NO3 — CID 171955721

IUPACtert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccccc1C(F)(F)F)C2
InChIInChI=1S/C19H24F3NO3/c1-17(2,3)26-16(24)23-12-8-9-13(23)11-18(25,10-12)14-6-4-5-7-15(14)19(20,21)22/h4-7,12-13,25H,8-11H2,1-3H3
InChIKeyDKJKSCDLAWSQFW-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.45
Rot. Bonds1

About tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171955721) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171955721
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Nametert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccccc1C(F)(F)F)C2
InChIInChI=1S/C19H24F3NO3/c1-17(2,3)26-16(24)23-12-8-9-13(23)11-18(25,10-12)14-6-4-5-7-15(14)19(20,21)22/h4-7,12-13,25H,8-11H2,1-3H3
InChIKeyDKJKSCDLAWSQFW-UHFFFAOYSA-N
XLogP4.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955732
tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958818
tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954473
tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961986
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
tert-butyl 3-(2-cyanophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957827
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963737
tert-butyl 7-hydroxy-7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954483
tert-butyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959326
tert-butyl 3-[(2,6-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961800
tert-butyl 3-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67464903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171955721) is tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccccc1C(F)(F)F)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DKJKSCDLAWSQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-17(2,3)26-16(24)23-12-8-9-13(23)11-18(25,10-12)14-6-4-5-7-15(14)19(20,21)22/h4-7,12-13,25H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171955721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).