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

C21H29F2NO4 — CID 123770723

IUPACmethyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
SMILESCC#CCC(C)C(=O)C=CC1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H29F2NO4/c1-4-5-10-16(2)18(25)13-12-17-15-21(22,23)20(27)24(17)14-9-7-6-8-11-19(26)28-3/h12-13,16-17H,6-11,14-15H2,1-3H3
InChIKeyHHFPFEKHPIPOGM-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.52
Rot. Bonds11

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

methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 123770723) has the molecular formula C21H29F2NO4 and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID123770723
Molecular FormulaC21H29F2NO4
Molecular Weight397.46 g/mol
Exact Mass397.21
IUPAC Namemethyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
SMILESCC#CCC(C)C(=O)C=CC1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H29F2NO4/c1-4-5-10-16(2)18(25)13-12-17-15-21(22,23)20(27)24(17)14-9-7-6-8-11-19(26)28-3/h12-13,16-17H,6-11,14-15H2,1-3H3
InChIKeyHHFPFEKHPIPOGM-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-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-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate (CID 123770723) is methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate is CC#CCC(C)C(=O)C=CC1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is HHFPFEKHPIPOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO4/c1-4-5-10-16(2)18(25)13-12-17-15-21(22,23)20(27)24(17)14-9-7-6-8-11-19(26)28-3/h12-13,16-17H,6-11,14-15H2,1-3H3.
What are the key properties of methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 397.46 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 123770723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).