methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate

C14H13F2NO3 — CID 168684318

IUPACmethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate
SMILESC=CC1CC(=O)N(c2ccc(F)c(C(=O)OC)c2F)C1
InChIInChI=1S/C14H13F2NO3/c1-3-8-6-11(18)17(7-8)10-5-4-9(15)12(13(10)16)14(19)20-2/h3-5,8H,1,6-7H2,2H3
InChIKeyGTWUTBSVPXWGNS-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.29
Rot. Bonds3

About methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate

methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate (PubChem CID 168684318) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate
PubChem CID168684318
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate
SMILESC=CC1CC(=O)N(c2ccc(F)c(C(=O)OC)c2F)C1
InChIInChI=1S/C14H13F2NO3/c1-3-8-6-11(18)17(7-8)10-5-4-9(15)12(13(10)16)14(19)20-2/h3-5,8H,1,6-7H2,2H3
InChIKeyGTWUTBSVPXWGNS-UHFFFAOYSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-ethenyl-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one
CID 168685621
methyl 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-4-fluorobenzoate
CID 168684357
2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694468
methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684387
1-(2-chloro-4-fluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168686018
4-ethenyl-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168684306
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
CID 168685006
methyl 5-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168684351
4-ethenyl-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168684186
N-[2-(4-ethenyl-2-oxopyrrolidin-1-yl)-4-methoxyphenyl]acetamide
CID 168684034
methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684395
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate?
The IUPAC name of methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate (CID 168684318) is methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate.
What is the SMILES notation for methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate?
The canonical SMILES for methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate is C=CC1CC(=O)N(c2ccc(F)c(C(=O)OC)c2F)C1.
What is the InChIKey of methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate?
The InChIKey is GTWUTBSVPXWGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-3-8-6-11(18)17(7-8)10-5-4-9(15)12(13(10)16)14(19)20-2/h3-5,8H,1,6-7H2,2H3.
What are the key properties of methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate?
methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate has a molecular weight of 281.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate is sourced from PubChem (CID 168684318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).