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

C12H17F2NO3 — CID 87205285

IUPACethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate
SMILESCCOC(=O)/C(=C\N1CCCCC1)C(=O)C(F)F
InChIInChI=1S/C12H17F2NO3/c1-2-18-12(17)9(10(16)11(13)14)8-15-6-4-3-5-7-15/h8,11H,2-7H2,1H3/b9-8-
InChIKeyBNRAQZQNLDULNL-HJWRWDBZSA-N
MW261.27 g/mol
LogP1.75
Rot. Bonds5

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

ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate (PubChem CID 87205285) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate.

Molecular Properties

Compound Nameethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate
PubChem CID87205285
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Nameethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate
SMILESCCOC(=O)/C(=C\N1CCCCC1)C(=O)C(F)F
InChIInChI=1S/C12H17F2NO3/c1-2-18-12(17)9(10(16)11(13)14)8-15-6-4-3-5-7-15/h8,11H,2-7H2,1H3/b9-8-
InChIKeyBNRAQZQNLDULNL-HJWRWDBZSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.75
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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Related Compounds

Butanoic acid, 2-[(dimethylamino)methylene]-4,4,4-trifluoro-3-oxo-, ethyl ester
CID 53979199
Ethyl 4,4,4-trifluoro-2-(morpholinomethylidene)-3-oxobutanoate
CID 129746676
Ethyl (2z)-4,4,4-trifluoro-3-oxo-2-(pyrrolidin-1-ylmethylidene)butanoate
CID 129747191
ethyl 2-((N-trifluoromethyl-N-methylamino)methylene)-3-oxobutanoate
CID 155569880
Ethyl 2-((dimethylamino)methylene)-4,4,4-trifluoro-3-oxobutanoate
CID 9859554
ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 10331801
ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate
CID 21234973
ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 21299767
ethyl (2E)-2-(dimethylaminomethylidene)-4,4-difluoro-3-oxobutanoate
CID 44604052
Ethyl 2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate
CID 53895843
Ethyl 2-(dimethylaminomethylidene)-4,4-difluoro-3-oxobutanoate
CID 58752694
2-[(Z)-Diisopropylaminomethylene]-3-oxo-4,4,4-trifluorobutyric acid ethyl ester
CID 59951166

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The IUPAC name of ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate (CID 87205285) is ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate.
What is the SMILES notation for ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The canonical SMILES for ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate is CCOC(=O)/C(=C\N1CCCCC1)C(=O)C(F)F.
What is the InChIKey of ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The InChIKey is BNRAQZQNLDULNL-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-2-18-12(17)9(10(16)11(13)14)8-15-6-4-3-5-7-15/h8,11H,2-7H2,1H3/b9-8-.
What are the key properties of ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate has a molecular weight of 261.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4,4-difluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate is sourced from PubChem (CID 87205285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).