1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid

C21H25NO3 — CID 5311391

IUPAC1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid
SMILESC1CN2CCC1CC2.O=C(O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O3.C7H13N/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-8-5-2-7(1)3-6-8/h1-10,17H,(H,15,16);7H,1-6H2
InChIKeyWHBITMGYTHZKJF-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.11
Rot. Bonds3

About 1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid

1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid (PubChem CID 5311391) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid
PubChem CID5311391
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid
SMILESC1CN2CCC1CC2.O=C(O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O3.C7H13N/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-8-5-2-7(1)3-6-8/h1-10,17H,(H,15,16);7H,1-6H2
InChIKeyWHBITMGYTHZKJF-UHFFFAOYSA-N
XLogP3.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 161419410
CID 161419410
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid
CID 21185550
[(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate
CID 22081118
2-hydroxy-2,2-diphenyl-1-pyrrolidin-1-ylethanone
CID 6611667
2-(cyclohexen-1-yl)-2-hydroxy-2-phenylacetic acid
CID 15515052
(E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol
CID 70430745
2,2-bis(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 23377158
2-hydroxy-1-(4-methoxypiperidin-1-yl)-2,2-diphenylethanone
CID 110882787
3-hydroxy-2,2-dimethyl-3-phenylbutanoic acid
CID 12570468
1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol
CID 23992385
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid (CID 5311391) is 1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid is C1CN2CCC1CC2.O=C(O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid?
The InChIKey is WHBITMGYTHZKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3.C7H13N/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-8-5-2-7(1)3-6-8/h1-10,17H,(H,15,16);7H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid?
1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid has a molecular weight of 339.44 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid is sourced from PubChem (CID 5311391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).