ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate

C9H13F2NO3 — CID 121234650

IUPACethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)C(F)(F)C(=O)N1CCCC1
InChIInChI=1S/C9H13F2NO3/c1-2-15-8(14)9(10,11)7(13)12-5-3-4-6-12/h2-6H2,1H3
InChIKeyBVUWBROXGDAGOY-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.81
Rot. Bonds3

About ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate

ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate (PubChem CID 121234650) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate
PubChem CID121234650
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Nameethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)C(F)(F)C(=O)N1CCCC1
InChIInChI=1S/C9H13F2NO3/c1-2-15-8(14)9(10,11)7(13)12-5-3-4-6-12/h2-6H2,1H3
InChIKeyBVUWBROXGDAGOY-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 86616588
ethyl azacycloundecane-1-carboxylate
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CID 153400940
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
ethyl azetidine-1-carboxylate
CID 14088501
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CID 23236711
ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate
CID 62394136
2,2,3,3-tetrafluoro-1,4-di(piperidin-1-yl)butane-1,4-dione
CID 4999121
ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate
CID 65144261
ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate
CID 21234978
ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 110344239

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate (CID 121234650) is ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate is CCOC(=O)C(F)(F)C(=O)N1CCCC1.
What is the InChIKey of ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate?
The InChIKey is BVUWBROXGDAGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-2-15-8(14)9(10,11)7(13)12-5-3-4-6-12/h2-6H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate?
ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate has a molecular weight of 221.20 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 121234650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).