ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate

C12H17F2NO3 — CID 58718601

IUPACethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1CC(C=C(F)F)CC1=O
InChIInChI=1S/C12H17F2NO3/c1-3-9(12(17)18-4-2)15-7-8(5-10(13)14)6-11(15)16/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyICAUDRFCHZEWIV-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.96
Rot. Bonds5

About ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate

ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 58718601) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
PubChem CID58718601
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Nameethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1CC(C=C(F)F)CC1=O
InChIInChI=1S/C12H17F2NO3/c1-3-9(12(17)18-4-2)15-7-8(5-10(13)14)6-11(15)16/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyICAUDRFCHZEWIV-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate (CID 58718601) is ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate is CCOC(=O)C(CC)N1CC(C=C(F)F)CC1=O.
What is the InChIKey of ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is ICAUDRFCHZEWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-3-9(12(17)18-4-2)15-7-8(5-10(13)14)6-11(15)16/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 261.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 58718601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).