6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid

C21H23NO2 — CID 18921964

IUPAC6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1CC2CCN1C(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C21H23NO2/c23-21(24)19-14-15-11-12-22(19)18(13-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2,(H,23,24)
InChIKeyGJIYLQLACQCNOO-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.76
Rot. Bonds4

About 6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid

6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 18921964) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID18921964
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1CC2CCN1C(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C21H23NO2/c23-21(24)19-14-15-11-12-22(19)18(13-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2,(H,23,24)
InChIKeyGJIYLQLACQCNOO-UHFFFAOYSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid
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2-benzhydryl-1-methylpyrrolidine
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4-oxo-1-[(1R)-1-phenylethyl]piperidine-2-carboxylic acid
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1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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1-(3-phenylbutyl)piperidine-2-carboxylic acid
CID 65054037
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid
CID 69182607
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
1-(2-amino-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106742931
(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71614177

Frequently Asked Questions

What is the IUPAC name of 6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 18921964) is 6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1CC2CCN1C(C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is GJIYLQLACQCNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c23-21(24)19-14-15-11-12-22(19)18(13-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2,(H,23,24).
What are the key properties of 6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 18921964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).