Methyl 1-methylpyrrolidine-2-acetate

Details

• Internal ID: 92093597-134c-43c9-b5fd-b14d4c110724
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: methyl 2-(1-methylpyrrolidin-2-yl)acetate
• SMILES (Canonical): CN1CCCC1CC(=O)OC
• SMILES (Isomeric): CN1CCCC1CC(=O)OC
• InChI: InChI=1S/C8H15NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h7H,3-6H2,1-2H3
• InChI Key: PVKLAMRUYSTLJU-UHFFFAOYSA-N
• Popularity: 0 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): 29.50 Ų
• XlogP: 0.60

Synonyms

• Methyl 1-methylpyrrolidine-2-acetate
• EINECS 257-477-5
• SCHEMBL4088784
• DTXSID90966181
• Methyl (1-methylpyrrolidin-2-yl)acetate

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.82%	85.14%
CHEMBL4072	P07858	Cathepsin B	91.64%	93.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.23%	94.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.84%	99.18%
CHEMBL2581	P07339	Cathepsin D	83.77%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.60%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.50%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.50%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.17%	95.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.93%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.35%	91.03%

Plants that contains it

• Solanum sturtianum

Cross-Links

• PubChem: 103551
• LOTUS: LTS0008227
• wikiData: Q82948542