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

C19H25F2NO3 — CID 171958536

IUPACtert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1cccc(F)c1F)C2
InChIInChI=1S/C19H25F2NO3/c1-18(2,3)25-17(23)22-12-6-4-7-13(22)11-19(24,10-12)14-8-5-9-15(20)16(14)21/h5,8-9,12-13,24H,4,6-7,10-11H2,1-3H3
InChIKeyAXWVKIYGTKQRPU-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.10
Rot. Bonds1

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

tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171958536) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171958536
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Nametert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1cccc(F)c1F)C2
InChIInChI=1S/C19H25F2NO3/c1-18(2,3)25-17(23)22-12-6-4-7-13(22)11-19(24,10-12)14-8-5-9-15(20)16(14)21/h5,8-9,12-13,24H,4,6-7,10-11H2,1-3H3
InChIKeyAXWVKIYGTKQRPU-UHFFFAOYSA-N
XLogP4.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.10
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-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961986
tert-butyl 3-[(2,6-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961800
tert-butyl 3-(2-cyanophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957827
tert-butyl 3-(5-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960929
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956051
tert-butyl 3-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67464903
tert-butyl 3-(4-fluoro-3-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961448
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955338
tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171958536) is tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1cccc(F)c1F)C2.
What is the InChIKey of tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is AXWVKIYGTKQRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-18(2,3)25-17(23)22-12-6-4-7-13(22)11-19(24,10-12)14-8-5-9-15(20)16(14)21/h5,8-9,12-13,24H,4,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171958536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).