2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid

C22H25NO4 — CID 162315074

IUPAC2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(C(c2ccccc2)C2CC3CCN2CC3)cc1
InChIInChI=1S/C20H23N.C2H2O4/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)19-15-16-11-13-21(19)14-12-16;3-1(4)2(5)6/h1-10,16,19-20H,11-15H2;(H,3,4)(H,5,6)
InChIKeyAZZVURIJBFMBRS-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.46
Rot. Bonds3

About 2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid

2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 162315074) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID162315074
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(C(c2ccccc2)C2CC3CCN2CC3)cc1
InChIInChI=1S/C20H23N.C2H2O4/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)19-15-16-11-13-21(19)14-12-16;3-1(4)2(5)6/h1-10,16,19-20H,11-15H2;(H,3,4)(H,5,6)
InChIKeyAZZVURIJBFMBRS-UHFFFAOYSA-N
XLogP3.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
L-703,606 oxalate salt hydrate
CID 11957605
Oxalic acid;1-(4-phenylcyclohexyl)-4-pyrrolidin-1-ylpiperidine
CID 2911895
oxalic acid;1-[(E)-3-phenylprop-2-enyl]-4-(2-phenylpropyl)piperazine
CID 23724167
1-Benzhydryl-4-benzylpiperazine;oxalic acid
CID 23724260
L-703606 oxalate
CID 16219554
Oxalic acid;1-(2-phenylpropyl)piperidine
CID 23724331
4-(4-Benzylphenyl)-1-methylpiperidine;oxalic acid
CID 90674648
N-butyl-1-(4,4-diphenylbutyl)piperidin-4-amine;oxalic acid
CID 11224812
4-(3-Benzylphenyl)-1-methylpiperidine;oxalic acid
CID 90674647
3-[3,5-Bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19802629
Oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 19802633

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid (CID 162315074) is 2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid is O=C(O)C(=O)O.c1ccc(C(c2ccccc2)C2CC3CCN2CC3)cc1.
What is the InChIKey of 2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is AZZVURIJBFMBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.C2H2O4/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)19-15-16-11-13-21(19)14-12-16;3-1(4)2(5)6/h1-10,16,19-20H,11-15H2;(H,3,4)(H,5,6).
What are the key properties of 2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid?
2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 367.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 162315074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).