methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate

C20H33F2NO3 — CID 144557359

IUPACmethyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C20H33F2NO3/c1-3-4-5-6-7-10-13-17-16-20(21,22)19(25)23(17)15-12-9-8-11-14-18(24)26-2/h10,13,17H,3-9,11-12,14-16H2,1-2H3/b13-10+
InChIKeyVIJDLBIPRJAUGI-JLHYYAGUSA-N
MW373.48 g/mol
LogP4.87
Rot. Bonds13

About methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate

methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 144557359) has the molecular formula C20H33F2NO3 and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID144557359
Molecular FormulaC20H33F2NO3
Molecular Weight373.48 g/mol
Exact Mass373.24
IUPAC Namemethyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C20H33F2NO3/c1-3-4-5-6-7-10-13-17-16-20(21,22)19(25)23(17)15-12-9-8-11-14-18(24)26-2/h10,13,17H,3-9,11-12,14-16H2,1-2H3/b13-10+
InChIKeyVIJDLBIPRJAUGI-JLHYYAGUSA-N
XLogP4.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950086
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950087
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950088
methyl 7-[3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90025848
methyl 7-[3,3-difluoro-5-[(3R)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90026488
methyl 7-[(5R)-3,3-difluoro-5-[(3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160149
Methyl 7-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123184191
methyl 7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 123801356
7-(5-Ethenyl-3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid
CID 123820107
7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 129208041
7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 142838462
propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 142838466

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 144557359) is methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate is CCCCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is VIJDLBIPRJAUGI-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H33F2NO3/c1-3-4-5-6-7-10-13-17-16-20(21,22)19(25)23(17)15-12-9-8-11-14-18(24)26-2/h10,13,17H,3-9,11-12,14-16H2,1-2H3/b13-10+.
What are the key properties of methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 373.48 g/mol, XLogP of 4.87, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 144557359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).