1,1-Dimethylpiperidin-1-ium-2-carboxylate

Details

• Internal ID: 12f5ad79-c497-4304-9600-c3ff77d42a23
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 1,1-dimethylpiperidin-1-ium-2-carboxylate
• SMILES (Canonical): C[N+]1(CCCCC1C(=O)[O-])C
• SMILES (Isomeric): C[N+]1(CCCCC1C(=O)[O-])C
• InChI: InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3
• InChI Key: XULZWQRXYTVUTE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NO₂
• Molecular Weight: 157.21 g/mol
• Exact Mass: 157.110278721 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 1.40

Synonyms

• HBOA trihexose
• 1,1-dimethylpiperidin-1-ium-2-carboxylate
• C08283
• CHEBI:5757
• DTXSID701235328
• (2S)-1,1-DIMETHYL-2,3,4,5-TETRAHYDROPYRROLE-2-CARBOXYLATE
• 1,1-dimethylpiperidinium-2-carboxylate
• N,N-dimethyl-piperidinium-2-carboxylate
• Piperidinium, 2-carboxy-1,1-dimethyl-, inner salt
• Q3882313

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.44%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.98%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.29%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.67%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.83%	93.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.38%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	80.73%	92.50%

Plants that contains it

• Achillea millefolium
• Erythrochiton brasiliensis
• Lamium maculatum

Cross-Links

• PubChem: 4479243
• LOTUS: LTS0090156
• wikiData: Q3882313