2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C21H23NO2 — CID 18921965

IUPAC2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c23-21(24)19-17-11-13-22(14-12-17)20(19)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H,23,24)
InChIKeyAJWHPFMEKZXCCP-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.61
Rot. Bonds4

About 2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid

2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 18921965) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID18921965
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c23-21(24)19-17-11-13-22(14-12-17)20(19)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H,23,24)
InChIKeyAJWHPFMEKZXCCP-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-amine
CID 67790073
2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797464
N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide
CID 10812646
(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67857623
2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid
CID 67825710
(2R)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 174907916
methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
CID 67825948
(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695442
2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid
CID 67695358
(3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid
CID 10385431
(2R,3R)-2-benzhydryl-N-cyclopentyl-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 54495837
2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 19811759

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 18921965) is 2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid is O=C(O)C1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is AJWHPFMEKZXCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c23-21(24)19-17-11-13-22(14-12-17)20(19)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H,23,24).
What are the key properties of 2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 18921965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).