Ethyl 1-methylpiperidine-3-carboxylate

Details

• Internal ID: 0e4ff4ec-ec45-4302-b174-3805765fb79c
• Taxonomy: Organoheterocyclic compounds > Piperidines > Piperidinecarboxylic acids and derivatives > Piperidinecarboxylic acids
• IUPAC Name: ethyl 1-methylpiperidine-3-carboxylate
• SMILES (Canonical): CCOC(=O)C1CCCN(C1)C
• SMILES (Isomeric): CCOC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3
• InChI Key: VFJJNMLPRDRTCO-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇NO₂
• Molecular Weight: 171.24 g/mol
• Exact Mass: 171.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.00

Synonyms

• Ethyl 1-methylpiperidine-3-carboxylate
• Ethyl 1-methyl-3-piperidinecarboxylate
• EINECS 225-951-0
• VFJJNMLPRDRTCO-UHFFFAOYSA-
• DTXSID701282086
• NSC 64739
• RefChem:593355
• DTXCID30893407
• 225-951-0
• InChI=1/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3
• Ethyl N-methylpiperidine-3-carboxylate
• Ethyl 1-methylnipecotate
• MFCD00006496
• 1-METHYL-PIPERIDINE-3-CARBOXYLIC ACID ETHYL ESTER
• 1-Methylpiperidine-3-carboxylic acid ethyl ester
• 1-Methyl-3-piperidinecarboxylic Acid Ethyl Ester
• (R)-ETHYL 1-METHYLPIPERIDINE-3-CARBOXYLATE
• 3-Piperidinecarboxylic acid, 1-methyl-, ethyl ester
• NCIOpen2_000180
• SCHEMBL153251
• SCHEMBL7296851
• (+/-)-Ethyl N-methylnipecotate
• 1-Methylnipecotic Acid Ethyl Ester
• BB_SC-05412
• FAA16667
• NSC64739
• BBL027591
• EthylN-methylpiperidine-3-carboxylate
• NSC-64739
• SBB057245
• STL373429
• AKOS000120112
• AKOS016344132
• PS-5853
• SB42961
• SB47149
• AC-22457
• SY018366
• CS-0000129
• E0863
• NS00045481
• ST50307566
• EN300-18963
• Ethyl 1-methyl-3-piperidinecarboxylate, 96%
• ETHYL N-METHYL PIPERIDINE-3-CARBOXYLATE
• F092132
• Z103734946

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	94.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.24%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL274	P51681	C-C chemokine receptor type 5	89.85%	98.77%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.91%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.74%	93.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.68%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.61%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.51%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.41%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.19%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.13%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.50%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.21%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.59%	93.04%

Plants that contains it

• Areca catechu

Cross-Links

• PubChem: 97981
• NPASS: NPC135197
• LOTUS: LTS0082807
• wikiData: Q105285327