tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H25F3N2O3 — CID 171954473

IUPACtert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1ncccc1C(F)(F)F)C2
InChIInChI=1S/C19H25F3N2O3/c1-17(2,3)27-16(25)24-12-6-4-7-13(24)11-18(26,10-12)15-14(19(20,21)22)8-5-9-23-15/h5,8-9,12-13,26H,4,6-7,10-11H2,1-3H3
InChIKeyMSPJGZDTCLWYOA-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171954473) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171954473
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1ncccc1C(F)(F)F)C2
InChIInChI=1S/C19H25F3N2O3/c1-17(2,3)27-16(25)24-12-6-4-7-13(24)11-18(26,10-12)15-14(19(20,21)22)8-5-9-23-15/h5,8-9,12-13,26H,4,6-7,10-11H2,1-3H3
InChIKeyMSPJGZDTCLWYOA-UHFFFAOYSA-N
XLogP4.24
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-hydroxy-7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954483
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955732
tert-butyl 3-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67464903
tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962752
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954350
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964781
tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956589
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957607
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297
3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171954470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171954473) is tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1ncccc1C(F)(F)F)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MSPJGZDTCLWYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-17(2,3)27-16(25)24-12-6-4-7-13(24)11-18(26,10-12)15-14(19(20,21)22)8-5-9-23-15/h5,8-9,12-13,26H,4,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171954473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).