ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate

C15H17F2NO4 — CID 102289818

IUPACethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate
SMILESCCOC(=O)CC1CC(F)(F)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C15H17F2NO4/c1-3-22-13(19)8-11-9-15(16,17)14(20)18(11)10-4-6-12(21-2)7-5-10/h4-7,11H,3,8-9H2,1-2H3
InChIKeyKNBKEEWJIWXIPJ-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.39
Rot. Bonds5

About ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate

ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate (PubChem CID 102289818) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate
PubChem CID102289818
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Nameethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate
SMILESCCOC(=O)CC1CC(F)(F)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C15H17F2NO4/c1-3-22-13(19)8-11-9-15(16,17)14(20)18(11)10-4-6-12(21-2)7-5-10/h4-7,11H,3,8-9H2,1-2H3
InChIKeyKNBKEEWJIWXIPJ-UHFFFAOYSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate (CID 102289818) is ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate is CCOC(=O)CC1CC(F)(F)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate?
The InChIKey is KNBKEEWJIWXIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-3-22-13(19)8-11-9-15(16,17)14(20)18(11)10-4-6-12(21-2)7-5-10/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate?
ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate has a molecular weight of 313.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 102289818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).