tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H27F3N2O4 — CID 171956589

IUPACtert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1ccc(OCC(F)(F)F)nc1)C2
InChIInChI=1S/C20H27F3N2O4/c1-18(2,3)29-17(26)25-14-5-4-6-15(25)10-19(27,9-14)13-7-8-16(24-11-13)28-12-20(21,22)23/h7-8,11,14-15,27H,4-6,9-10,12H2,1-3H3
InChIKeyALDJWBSZMPBEQI-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171956589) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171956589
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1ccc(OCC(F)(F)F)nc1)C2
InChIInChI=1S/C20H27F3N2O4/c1-18(2,3)29-17(26)25-14-5-4-6-15(25)10-19(27,9-14)13-7-8-16(24-11-13)28-12-20(21,22)23/h7-8,11,14-15,27H,4-6,9-10,12H2,1-3H3
InChIKeyALDJWBSZMPBEQI-UHFFFAOYSA-N
XLogP4.16
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954350
8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171956585
tert-butyl 3-hydroxy-3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963521
tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957607
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-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955732
tert-butyl 3-[4-(cyanomethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960554
tert-butyl 3-(4-fluoro-3-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961448
tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961117
9H-fluoren-9-ylmethyl 3-(6-ethoxy-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960305
tert-butyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964544
tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171956589) is tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1ccc(OCC(F)(F)F)nc1)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ALDJWBSZMPBEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-18(2,3)29-17(26)25-14-5-4-6-15(25)10-19(27,9-14)13-7-8-16(24-11-13)28-12-20(21,22)23/h7-8,11,14-15,27H,4-6,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171956589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).