tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H27F4NO4 — CID 171959682

IUPACtert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1cccc(OC(F)(F)C(F)F)c1)C2
InChIInChI=1S/C21H27F4NO4/c1-19(2,3)30-18(27)26-14-7-5-8-15(26)12-20(28,11-14)13-6-4-9-16(10-13)29-21(24,25)17(22)23/h4,6,9-10,14-15,17,28H,5,7-8,11-12H2,1-3H3
InChIKeyNROABZORIXGHGT-UHFFFAOYSA-N
MW433.44 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171959682) has the molecular formula C21H27F4NO4 and a molecular weight of 433.44 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171959682
Molecular FormulaC21H27F4NO4
Molecular Weight433.44 g/mol
Exact Mass433.19
IUPAC Nametert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1cccc(OC(F)(F)C(F)F)c1)C2
InChIInChI=1S/C21H27F4NO4/c1-19(2,3)30-18(27)26-14-7-5-8-15(26)12-20(28,11-14)13-6-4-9-16(10-13)29-21(24,25)17(22)23/h4,6,9-10,14-15,17,28H,5,7-8,11-12H2,1-3H3
InChIKeyNROABZORIXGHGT-UHFFFAOYSA-N
XLogP5.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171959680
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954350
tert-butyl 3-(4-fluoro-3-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961448
tert-butyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963024
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955732
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963312
tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957607
tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960579
tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961986
tert-butyl 3-hydroxy-3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171959682) is tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1cccc(OC(F)(F)C(F)F)c1)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NROABZORIXGHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4NO4/c1-19(2,3)30-18(27)26-14-7-5-8-15(26)12-20(28,11-14)13-6-4-9-16(10-13)29-21(24,25)17(22)23/h4,6,9-10,14-15,17,28H,5,7-8,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 433.44 g/mol, XLogP of 5.06, 4 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-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171959682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).