3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C10H18N2O2 — CID 43803215

IUPAC3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCN(C)C1(C(=O)O)CN2CCC1CC2
InChIInChI=1S/C10H18N2O2/c1-11(2)10(9(13)14)7-12-5-3-8(10)4-6-12/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyWGJXCXSZCROBJX-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.10
Rot. Bonds2

About 3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid

3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 43803215) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID43803215
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCN(C)C1(C(=O)O)CN2CCC1CC2
InChIInChI=1S/C10H18N2O2/c1-11(2)10(9(13)14)7-12-5-3-8(10)4-6-12/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyWGJXCXSZCROBJX-UHFFFAOYSA-N
XLogP0.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 63703779
3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 20568205
2-(dimethylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
CID 131098092
(3R,4S)-3-amino-1-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 96735288
(3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 1240873
2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]acetic acid
CID 28952583
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid
CID 62399053
(2R,5S)-5-methylspiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-one
CID 767011
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid
CID 62399038
3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 60796247
3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 60993873
S-[[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305557

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 43803215) is 3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid is CN(C)C1(C(=O)O)CN2CCC1CC2.
What is the InChIKey of 3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is WGJXCXSZCROBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-11(2)10(9(13)14)7-12-5-3-8(10)4-6-12/h8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 198.27 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 43803215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).