3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid

C17H23NO6 — CID 19802571

IUPAC3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESCOc1ccc(OC)c(C2CN3CCC2CC3)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H21NO2.C2H2O4/c1-17-12-3-4-15(18-2)13(9-12)14-10-16-7-5-11(14)6-8-16;3-1(4)2(5)6/h3-4,9,11,14H,5-8,10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLWMOTPGDQFFNNH-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.67
Rot. Bonds3

About 3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid

3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 19802571) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID19802571
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESCOc1ccc(OC)c(C2CN3CCC2CC3)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H21NO2.C2H2O4/c1-17-12-3-4-15(18-2)13(9-12)14-10-16-7-5-11(14)6-8-16;3-1(4)2(5)6/h3-4,9,11,14H,5-8,10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLWMOTPGDQFFNNH-UHFFFAOYSA-N
XLogP1.67
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
2-[2-(2,5-dimethoxyphenyl)cyclopentyl]acetic acid
CID 66652406
trans-(1R,2S)-2-(2,5-dimethoxyphenyl)cyclohexan-1-ol
CID 6994758
4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 63938447
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
N-(2,5-dimethoxyphenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105363627
2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid
CID 122668892
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyridazin-3-ylmethanone
CID 70783397

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid (CID 19802571) is 3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid is COc1ccc(OC)c(C2CN3CCC2CC3)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is LWMOTPGDQFFNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C2H2O4/c1-17-12-3-4-15(18-2)13(9-12)14-10-16-7-5-11(14)6-8-16;3-1(4)2(5)6/h3-4,9,11,14H,5-8,10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid?
3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 337.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 19802571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).