3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid

C17H23NO4 — CID 19802622

IUPAC3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESCc1cccc(C2CN3CCC2CC3)c1C.O=C(O)C(=O)O
InChIInChI=1S/C15H21N.C2H2O4/c1-11-4-3-5-14(12(11)2)15-10-16-8-6-13(15)7-9-16;3-1(4)2(5)6/h3-5,13,15H,6-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJOBPTMBOUIKMOQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.27
Rot. Bonds1

About 3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid

3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 19802622) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID19802622
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESCc1cccc(C2CN3CCC2CC3)c1C.O=C(O)C(=O)O
InChIInChI=1S/C15H21N.C2H2O4/c1-11-4-3-5-14(12(11)2)15-10-16-8-6-13(15)7-9-16;3-1(4)2(5)6/h3-5,13,15H,6-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJOBPTMBOUIKMOQ-UHFFFAOYSA-N
XLogP2.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid (CID 19802622) is 3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid is Cc1cccc(C2CN3CCC2CC3)c1C.O=C(O)C(=O)O.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is JOBPTMBOUIKMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N.C2H2O4/c1-11-4-3-5-14(12(11)2)15-10-16-8-6-13(15)7-9-16;3-1(4)2(5)6/h3-5,13,15H,6-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid?
3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 305.37 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 19802622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).