methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate

C13H23NO3 — CID 116923664

IUPACmethyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate
SMILESCOC(=O)C(C(=O)C1CCCN(C)C1)C(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)11(13(16)17-4)12(15)10-6-5-7-14(3)8-10/h9-11H,5-8H2,1-4H3
InChIKeyOZIPTEOJDSFCJC-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.34
Rot. Bonds4

About methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate

methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate (PubChem CID 116923664) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate
PubChem CID116923664
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate
SMILESCOC(=O)C(C(=O)C1CCCN(C)C1)C(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)11(13(16)17-4)12(15)10-6-5-7-14(3)8-10/h9-11H,5-8H2,1-4H3
InChIKeyOZIPTEOJDSFCJC-UHFFFAOYSA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-nonyl-4-oxo-3-piperidinecarboxylate
CID 395351
Methyl 4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylate
CID 140510720
3-Dimethylaminomethyl-6-methyl-2,4-dioxo-cyclohexanecarboxylic acid methyl ester
CID 5045343
Methyl 3-(1-methylpiperidin-3-yl)propanoate
CID 83982994
4-Hydroxy-1-aza-bicyclo[3.3.1]non-3-ene-3-carboxylic acid ethyl ester
CID 12281017
Tert-butyl 3-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 22832046
Ethyl 1-azabicyclo[11.2.2]heptadecane-14-carboxylate
CID 57152863
ethyl 3-oxo-3-[(3R)-1-propan-2-ylpiperidin-3-yl]propanoate
CID 58431192
Methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 58730963
Tert-butyl 3-(3-methoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 58824255
Methylidene-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-3-oxopropanoyl]oxidanium
CID 58853396
ethyl 3-[(3R)-1-methylpiperidin-3-yl]-3-oxopropanoate
CID 68237681

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate (CID 116923664) is methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate is COC(=O)C(C(=O)C1CCCN(C)C1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate?
The InChIKey is OZIPTEOJDSFCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)11(13(16)17-4)12(15)10-6-5-7-14(3)8-10/h9-11H,5-8H2,1-4H3.
What are the key properties of methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate?
methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate has a molecular weight of 241.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate is sourced from PubChem (CID 116923664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).