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

C22H33F2NO3 — CID 163629394

IUPACmethyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate
SMILESCC#CC[C@@H](C)[C@@H](C)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H33F2NO3/c1-5-6-11-17(2)18(3)13-14-19-16-22(23,24)21(27)25(19)15-10-8-7-9-12-20(26)28-4/h13-14,17-19H,7-12,15-16H2,1-4H3/b14-13+/t17-,18+,19+/m1/s1
InChIKeyHUUHZZDQOXBPLO-CRDZFEMVSA-N
MW397.51 g/mol
LogP4.59
Rot. Bonds11

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

methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 163629394) has the molecular formula C22H33F2NO3 and a molecular weight of 397.51 g/mol. Its IUPAC name is methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID163629394
Molecular FormulaC22H33F2NO3
Molecular Weight397.51 g/mol
Exact Mass397.24
IUPAC Namemethyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate
SMILESCC#CC[C@@H](C)[C@@H](C)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H33F2NO3/c1-5-6-11-17(2)18(3)13-14-19-16-22(23,24)21(27)25(19)15-10-8-7-9-12-20(26)28-4/h13-14,17-19H,7-12,15-16H2,1-4H3/b14-13+/t17-,18+,19+/m1/s1
InChIKeyHUUHZZDQOXBPLO-CRDZFEMVSA-N
XLogP4.59
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 ≤ 54.59
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-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

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
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
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949379
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949381
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949382
7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949560
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 73214620

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate (CID 163629394) is methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate is CC#CC[C@@H](C)[C@@H](C)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is HUUHZZDQOXBPLO-CRDZFEMVSA-N. The full InChI is InChI=1S/C22H33F2NO3/c1-5-6-11-17(2)18(3)13-14-19-16-22(23,24)21(27)25(19)15-10-8-7-9-12-20(26)28-4/h13-14,17-19H,7-12,15-16H2,1-4H3/b14-13+/t17-,18+,19+/m1/s1.
What are the key properties of methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 397.51 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 163629394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).