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

C14H21F2NO3 — CID 23531087

IUPACtert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N1CC(C=C(F)F)CC1=O
InChIInChI=1S/C14H21F2NO3/c1-5-10(13(19)20-14(2,3)4)17-8-9(6-11(15)16)7-12(17)18/h6,9-10H,5,7-8H2,1-4H3
InChIKeyAJLSBHWGGUUKBG-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.74
Rot. Bonds4

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

tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 23531087) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
PubChem CID23531087
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Nametert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N1CC(C=C(F)F)CC1=O
InChIInChI=1S/C14H21F2NO3/c1-5-10(13(19)20-14(2,3)4)17-8-9(6-11(15)16)7-12(17)18/h6,9-10H,5,7-8H2,1-4H3
InChIKeyAJLSBHWGGUUKBG-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate (CID 23531087) is tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate is CCC(C(=O)OC(C)(C)C)N1CC(C=C(F)F)CC1=O.
What is the InChIKey of tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is AJLSBHWGGUUKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-5-10(13(19)20-14(2,3)4)17-8-9(6-11(15)16)7-12(17)18/h6,9-10H,5,7-8H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 289.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 23531087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).