(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol

C22H27FN2O3S — CID 95799356

IUPAC(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(c2cccnc2F)C3)cc1
InChIInChI=1S/C22H27FN2O3S/c1-21(2,3)15-6-10-18(11-7-15)29(27,28)25-16-8-9-17(25)14-22(26,13-16)19-5-4-12-24-20(19)23/h4-7,10-12,16-17,26H,8-9,13-14H2,1-3H3/t16-,17+,22?
InChIKeyRJYPDWLXMJZUBY-AQKKSAQBSA-N
MW418.53 g/mol
LogP3.72
Rot. Bonds3

About (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 95799356) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID95799356
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(c2cccnc2F)C3)cc1
InChIInChI=1S/C22H27FN2O3S/c1-21(2,3)15-6-10-18(11-7-15)29(27,28)25-16-8-9-17(25)14-22(26,13-16)19-5-4-12-24-20(19)23/h4-7,10-12,16-17,26H,8-9,13-14H2,1-3H3/t16-,17+,22?
InChIKeyRJYPDWLXMJZUBY-AQKKSAQBSA-N
XLogP3.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 25192695
[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
CID 95799353
(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 46880557
benzyl 3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964623
(5-cyclopropyl-1,2-oxazol-3-yl)-[(1S,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98062771
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 51856123
tert-butyl 3-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67464903
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine
CID 68554867
1-(4-tert-butylphenyl)sulfonylpyrazole
CID 843460
8-methyl-3-quinolin-5-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 171955990
(1S,5S)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98137887
(1R,5R)-3-(3-fluorophenyl)sulfonyl-9-(2-fluoro-3-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98137889

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 95799356) is (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol is CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(c2cccnc2F)C3)cc1.
What is the InChIKey of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is RJYPDWLXMJZUBY-AQKKSAQBSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-21(2,3)15-6-10-18(11-7-15)29(27,28)25-16-8-9-17(25)14-22(26,13-16)19-5-4-12-24-20(19)23/h4-7,10-12,16-17,26H,8-9,13-14H2,1-3H3/t16-,17+,22?.
What are the key properties of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 418.53 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 95799356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).