3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid

C16H21NO6 — CID 19802625

IUPAC3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid
SMILESCOc1ccc(C2(O)CN3CCC2CC3)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H19NO2.C2H2O4/c1-17-13-4-2-11(3-5-13)14(16)10-15-8-6-12(14)7-9-15;3-1(4)2(5)6/h2-5,12,16H,6-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyUWFPZPIZZYBION-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.76
Rot. Bonds2

About 3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid

3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid (PubChem CID 19802625) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid
PubChem CID19802625
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid
SMILESCOc1ccc(C2(O)CN3CCC2CC3)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H19NO2.C2H2O4/c1-17-13-4-2-11(3-5-13)14(16)10-15-8-6-12(14)7-9-15;3-1(4)2(5)6/h2-5,12,16H,6-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyUWFPZPIZZYBION-UHFFFAOYSA-N
XLogP0.76
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid?
The IUPAC name of 3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid (CID 19802625) is 3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid is COc1ccc(C2(O)CN3CCC2CC3)cc1.O=C(O)C(=O)O.
What is the InChIKey of 3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid?
The InChIKey is UWFPZPIZZYBION-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C2H2O4/c1-17-13-4-2-11(3-5-13)14(16)10-15-8-6-12(14)7-9-15;3-1(4)2(5)6/h2-5,12,16H,6-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid?
3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid has a molecular weight of 323.35 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid is sourced from PubChem (CID 19802625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).