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

C11H15F2NO3 — CID 58718600

IUPACmethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC)N1CC(C=C(F)F)CC1=O
InChIInChI=1S/C11H15F2NO3/c1-3-8(11(16)17-2)14-6-7(4-9(12)13)5-10(14)15/h4,7-8H,3,5-6H2,1-2H3
InChIKeyHNQIQXUUEJYWIT-UHFFFAOYSA-N
MW247.24 g/mol
LogP1.57
Rot. Bonds4

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

methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 58718600) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
PubChem CID58718600
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Namemethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC)N1CC(C=C(F)F)CC1=O
InChIInChI=1S/C11H15F2NO3/c1-3-8(11(16)17-2)14-6-7(4-9(12)13)5-10(14)15/h4,7-8H,3,5-6H2,1-2H3
InChIKeyHNQIQXUUEJYWIT-UHFFFAOYSA-N
XLogP1.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate (CID 58718600) is methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate is CCC(C(=O)OC)N1CC(C=C(F)F)CC1=O.
What is the InChIKey of methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is HNQIQXUUEJYWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-3-8(11(16)17-2)14-6-7(4-9(12)13)5-10(14)15/h4,7-8H,3,5-6H2,1-2H3.
What are the key properties of methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 247.24 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 58718600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).