ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate

C8H13F2NO2 — CID 175429960

IUPACethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate
SMILESCCOC(=O)C(F)(F)C1CCCN1
InChIInChI=1S/C8H13F2NO2/c1-2-13-7(12)8(9,10)6-4-3-5-11-6/h6,11H,2-5H2,1H3
InChIKeyBNLMWKAHFUFWIJ-UHFFFAOYSA-N
MW193.19 g/mol
LogP0.94
Rot. Bonds3

About ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate

ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate (PubChem CID 175429960) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate
PubChem CID175429960
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Nameethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate
SMILESCCOC(=O)C(F)(F)C1CCCN1
InChIInChI=1S/C8H13F2NO2/c1-2-13-7(12)8(9,10)6-4-3-5-11-6/h6,11H,2-5H2,1H3
InChIKeyBNLMWKAHFUFWIJ-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(pyrrolidin-2-yl)acetate
CID 5323862
Ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate
CID 121003731
methyl 2-[(2S)-pyrrolidin-2-yl]acetate hydrochloride
CID 11593534
Ethyl 2-(pyrrolidin-2-yl)acetate hydrochloride
CID 50988249
Methyl 2-(pyrrolidin-2-yl)acetate hydrochloride
CID 66745408
methyl 2-((2R)-pyrrolidin-2-yl)acetate hydrochloride
CID 68738055
Ethyl 2-(pyrrolidin-2-yl)acetate
CID 336545
methyl 2-((2R,4R)-4-fluoropyrrolidin-2-yl)acetate hydrochloride
CID 137952313
methyl 2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetate hydrochloride
CID 137964252
Methyl 2-[(2R)-4,4-difluoropyrrolidin-2-yl]acetate;hydrochloride
CID 155858345
methyl 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]acetate hydrochloride
CID 165693669
Ethyl 5-oxopyrrolidine-2-acetate
CID 14587546

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate?
The IUPAC name of ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate (CID 175429960) is ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate?
The canonical SMILES for ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate is CCOC(=O)C(F)(F)C1CCCN1.
What is the InChIKey of ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate?
The InChIKey is BNLMWKAHFUFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-2-13-7(12)8(9,10)6-4-3-5-11-6/h6,11H,2-5H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate?
ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate has a molecular weight of 193.19 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate is sourced from PubChem (CID 175429960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).