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

C22H24FNO3 — CID 10474247

IUPAC1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
SMILESO=C(OC1CN2CCC1CC2)[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-LWMIZPGFSA-N
MW369.44 g/mol
LogP3.03
Rot. Bonds5

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

1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 10474247) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
PubChem CID10474247
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
SMILESO=C(OC1CN2CCC1CC2)[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-LWMIZPGFSA-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

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Related Compounds

3-Quinuclidinyl benzilate
CID 23056
Mepenzolate
CID 4057
Clidinium Bromide
CID 19004
Clidinium
CID 2784
Pipenzolate
CID 4832
Mepenzolate Bromide
CID 6461
1-Methyl-4-piperidyl benzilate
CID 77157
Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-methyl-3-piperidinyl ester
CID 62495
1-Ethyl-3-piperidinyl alpha-hydroxy-alpha-phenylbenzeneacetate
CID 62504
Pipenzolate Bromide
CID 657306
2-(1-Piperidinyl)ethyl alpha-hydroxy-alpha-phenylbenzeneacetate
CID 20674
Quinuclidinyl benzilate, (-)-
CID 688566

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate (CID 10474247) is 1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate is O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CF)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate?
The InChIKey is WYNSCFORRAXQPA-LWMIZPGFSA-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 1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate?
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 1-azabicyclo[2.2.2]octan-3-yl (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 10474247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).