7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid

C13H19F2NO3 — CID 123820107

IUPAC7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid
SMILESC=CC1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C13H19F2NO3/c1-2-10-9-13(14,15)12(19)16(10)8-6-4-3-5-7-11(17)18/h2,10H,1,3-9H2,(H,17,18)
InChIKeyXEKPLGHHHOTYAG-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.44
Rot. Bonds8

About 7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid

7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid (PubChem CID 123820107) has the molecular formula C13H19F2NO3 and a molecular weight of 275.29 g/mol. Its IUPAC name is 7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid
PubChem CID123820107
Molecular FormulaC13H19F2NO3
Molecular Weight275.29 g/mol
Exact Mass275.13
IUPAC Name7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid
SMILESC=CC1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C13H19F2NO3/c1-2-10-9-13(14,15)12(19)16(10)8-6-4-3-5-7-11(17)18/h2,10H,1,3-9H2,(H,17,18)
InChIKeyXEKPLGHHHOTYAG-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 129208041
7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 129208271
(2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid
CID 142490689
7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 142838462
methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 144557359
7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 144557366
7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 144778345
7,7-Difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid
CID 146471646
2-{[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl}prop-2-enoic acid
CID 167739569
7-[(2R)-2-ethenyl-5-oxopyrrolidin-1-yl]heptanoic acid
CID 167175811
7-(4-Ethenyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168685205

Frequently Asked Questions

What is the IUPAC name of 7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid?
The IUPAC name of 7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid (CID 123820107) is 7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid.
What is the SMILES notation for 7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid?
The canonical SMILES for 7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid is C=CC1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid?
The InChIKey is XEKPLGHHHOTYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3/c1-2-10-9-13(14,15)12(19)16(10)8-6-4-3-5-7-11(17)18/h2,10H,1,3-9H2,(H,17,18).
What are the key properties of 7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid?
7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid has a molecular weight of 275.29 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid is sourced from PubChem (CID 123820107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).