methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate

C22H33F2NO3 — CID 144708596

IUPACmethyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H33F2NO3/c1-4-5-8-12-18(2)13-11-14-19-17-22(23,24)21(27)25(19)16-10-7-6-9-15-20(26)28-3/h11,14,18-19H,4,6-7,9-10,12-13,15-17H2,1-3H3/b14-11+
InChIKeyBPLMIZVSEIVQJN-SDNWHVSQSA-N
MW397.51 g/mol
LogP4.73
Rot. Bonds11

About methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate

methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 144708596) has the molecular formula C22H33F2NO3 and a molecular weight of 397.51 g/mol. Its IUPAC name is methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID144708596
Molecular FormulaC22H33F2NO3
Molecular Weight397.51 g/mol
Exact Mass397.24
IUPAC Namemethyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H33F2NO3/c1-4-5-8-12-18(2)13-11-14-19-17-22(23,24)21(27)25(19)16-10-7-6-9-15-20(26)28-3/h11,14,18-19H,4,6-7,9-10,12-13,15-17H2,1-3H3/b14-11+
InChIKeyBPLMIZVSEIVQJN-SDNWHVSQSA-N
XLogP4.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 54.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate with MolForge

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Related Compounds

Kmn-159
CID 72722131
7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949200
methyl 7-((5R)-3,3-difluoro-5-((E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-2-oxopyrrolidin-1-yl)heptanoate
CID 72949021
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949022
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949196
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949197
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949198
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949199
7-[(5R)-3,3-difluoro-5-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949201
7-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949202
7-[(5R)-3,3-difluoro-5-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949377
methyl 7-((R)-3,3-difluoro-5-((3S,4S,E)-3-hydroxy-4-methylnon-1-en-6-yn-1-yl)-2-oxopyrrolidin-1-yl)heptanoate
CID 72949378

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 144708596) is methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is CCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is BPLMIZVSEIVQJN-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H33F2NO3/c1-4-5-8-12-18(2)13-11-14-19-17-22(23,24)21(27)25(19)16-10-7-6-9-15-20(26)28-3/h11,14,18-19H,4,6-7,9-10,12-13,15-17H2,1-3H3/b14-11+.
What are the key properties of methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 397.51 g/mol, XLogP of 4.73, 11 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)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 144708596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).