methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate

C11H17NO3 — CID 54144395

IUPACmethyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate
SMILESCOC(=O)C(=CN1CCCCC1)C(C)=O
InChIInChI=1S/C11H17NO3/c1-9(13)10(11(14)15-2)8-12-6-4-3-5-7-12/h8H,3-7H2,1-2H3
InChIKeyODILFQOWDSBTRK-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.12
Rot. Bonds3

About methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate

methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate (PubChem CID 54144395) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate
PubChem CID54144395
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate
SMILESCOC(=O)C(=CN1CCCCC1)C(C)=O
InChIInChI=1S/C11H17NO3/c1-9(13)10(11(14)15-2)8-12-6-4-3-5-7-12/h8H,3-7H2,1-2H3
InChIKeyODILFQOWDSBTRK-UHFFFAOYSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The IUPAC name of methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate (CID 54144395) is methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate.
What is the SMILES notation for methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The canonical SMILES for methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate is COC(=O)C(=CN1CCCCC1)C(C)=O.
What is the InChIKey of methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The InChIKey is ODILFQOWDSBTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-9(13)10(11(14)15-2)8-12-6-4-3-5-7-12/h8H,3-7H2,1-2H3.
What are the key properties of methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate has a molecular weight of 211.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate is sourced from PubChem (CID 54144395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).