[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate

C22H24FNO3 — CID 10317009

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
SMILESO=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CF)cc1
InChIInChI=1S/C22H24FNO3/c23-14-16-6-8-19(9-7-16)22(26,18-4-2-1-3-5-18)21(25)27-20-15-24-12-10-17(20)11-13-24/h1-9,17,20,26H,10-15H2/t20-,22-/m1/s1
InChIKeyWYNSCFORRAXQPA-IFMALSPDSA-N
MW369.44 g/mol
LogP3.03
Rot. Bonds5

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 10317009) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
PubChem CID10317009
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
SMILESO=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CF)cc1
InChIInChI=1S/C22H24FNO3/c23-14-16-6-8-19(9-7-16)22(26,18-4-2-1-3-5-18)21(25)27-20-15-24-12-10-17(20)11-13-24/h1-9,17,20,26H,10-15H2/t20-,22-/m1/s1
InChIKeyWYNSCFORRAXQPA-IFMALSPDSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209
1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
CID 13282599
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
CID 122455568
1-azabicyclo[2.2.2]octan-3-yl 2-(3,3-dimethylazetidin-1-yl)-2-phenylpropanoate
CID 67286511
1-azabicyclo[2.2.2]octan-3-yl 3-(3,5-dimethylmorpholin-4-yl)-2-hydroxy-2-phenylpropanoate
CID 15631298
1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate
CID 3063754
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122678227
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate
CID 122461649
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate
CID 11758133

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate (CID 10317009) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate is O=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CF)cc1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate?
The InChIKey is WYNSCFORRAXQPA-IFMALSPDSA-N. The full InChI is InChI=1S/C22H24FNO3/c23-14-16-6-8-19(9-7-16)22(26,18-4-2-1-3-5-18)21(25)27-20-15-24-12-10-17(20)11-13-24/h1-9,17,20,26H,10-15H2/t20-,22-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 369.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 10317009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).