methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate

C9H15NO3 — CID 75480937

IUPACmethyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCCC(C)C1
InChIInChI=1S/C9H15NO3/c1-7-4-3-5-10(6-7)8(11)9(12)13-2/h7H,3-6H2,1-2H3
InChIKeyMBFRBWQBQAMHLL-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.42
Rot. Bonds

About methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate

methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate (PubChem CID 75480937) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
PubChem CID75480937
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCCC(C)C1
InChIInChI=1S/C9H15NO3/c1-7-4-3-5-10(6-7)8(11)9(12)13-2/h7H,3-6H2,1-2H3
InChIKeyMBFRBWQBQAMHLL-UHFFFAOYSA-N
XLogP0.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-methylazepan-1-yl)-2-oxoacetate
CID 112617256
methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate
CID 112683938
methyl 2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetate
CID 107228466
1-(3,5-dimethylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 108520535
methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate
CID 131203873
3-methylpiperidine-1-carboxylic acid
CID 22047728
methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate
CID 164659262
methyl 2-oxo-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)acetate
CID 112617221
(1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate
CID 119038616
ethane;1-(3-methylpiperidin-1-yl)ethanone
CID 91356589
3-methylpiperidine-1-carboxamide
CID 16786142
ethane;1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 176561282

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate (CID 75480937) is methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate is COC(=O)C(=O)N1CCCC(C)C1.
What is the InChIKey of methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate?
The InChIKey is MBFRBWQBQAMHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7-4-3-5-10(6-7)8(11)9(12)13-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate?
methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate has a molecular weight of 185.22 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 75480937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).