methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate

C11H15F2NO3 — CID 86651359

IUPACmethyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate
SMILESCOC(=O)C(=CN1CCCCC1)C(=O)C(F)F
InChIInChI=1S/C11H15F2NO3/c1-17-11(16)8(9(15)10(12)13)7-14-5-3-2-4-6-14/h7,10H,2-6H2,1H3
InChIKeyWSHBTMLYJNTBPL-UHFFFAOYSA-N
MW247.24 g/mol
LogP1.36
Rot. Bonds4

About methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate

methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate (PubChem CID 86651359) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate
PubChem CID86651359
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Namemethyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate
SMILESCOC(=O)C(=CN1CCCCC1)C(=O)C(F)F
InChIInChI=1S/C11H15F2NO3/c1-17-11(16)8(9(15)10(12)13)7-14-5-3-2-4-6-14/h7,10H,2-6H2,1H3
InChIKeyWSHBTMLYJNTBPL-UHFFFAOYSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 51.36
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 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The IUPAC name of methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate (CID 86651359) is methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate.
What is the SMILES notation for methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The canonical SMILES for methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate is COC(=O)C(=CN1CCCCC1)C(=O)C(F)F.
What is the InChIKey of methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The InChIKey is WSHBTMLYJNTBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-17-11(16)8(9(15)10(12)13)7-14-5-3-2-4-6-14/h7,10H,2-6H2,1H3.
What are the key properties of methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate has a molecular weight of 247.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate is sourced from PubChem (CID 86651359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).