ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate

C13H13F2NO3 — CID 50874002

IUPACethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C13H13F2NO3/c1-2-19-13(18)8-5-12(17)16(7-8)11-4-3-9(14)6-10(11)15/h3-4,6,8H,2,5,7H2,1H3
InChIKeyCNXLOIZUTCIXCV-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.88
Rot. Bonds3

About ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate

ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 50874002) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID50874002
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C13H13F2NO3/c1-2-19-13(18)8-5-12(17)16(7-8)11-4-3-9(14)6-10(11)15/h3-4,6,8H,2,5,7H2,1H3
InChIKeyCNXLOIZUTCIXCV-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50879603
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46422511
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075793
ethyl 1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873791
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873676
N-(2-aminoethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119383551
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
1-(2,4-difluorophenyl)-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55618657

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 50874002) is ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CC(=O)N(c2ccc(F)cc2F)C1.
What is the InChIKey of ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CNXLOIZUTCIXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-2-19-13(18)8-5-12(17)16(7-8)11-4-3-9(14)6-10(11)15/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50874002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).