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

C22H33F2NO4 — CID 118160339

IUPACmethyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H33F2NO4/c1-4-5-8-11-17(2)19(26)14-13-18-16-22(23,24)21(28)25(18)15-10-7-6-9-12-20(27)29-3/h13-14,17-19,26H,4,6-7,9-12,15-16H2,1-3H3/b14-13+/t17-,18?,19+/m0/s1
InChIKeyNNQOPMDJSKGOML-VGRICALJSA-N
MW413.51 g/mol
LogP3.70
Rot. Bonds11

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

methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 118160339) has the molecular formula C22H33F2NO4 and a molecular weight of 413.51 g/mol. Its IUPAC name is methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID118160339
Molecular FormulaC22H33F2NO4
Molecular Weight413.51 g/mol
Exact Mass413.24
IUPAC Namemethyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H33F2NO4/c1-4-5-8-11-17(2)19(26)14-13-18-16-22(23,24)21(28)25(18)15-10-7-6-9-12-20(27)29-3/h13-14,17-19,26H,4,6-7,9-12,15-16H2,1-3H3/b14-13+/t17-,18?,19+/m0/s1
InChIKeyNNQOPMDJSKGOML-VGRICALJSA-N
XLogP3.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 7-[(5R)-3,3-difluoro-5-[(E,3R,4R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 140677870
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-[3,3-difluoro-5-(3-hydroxy-4-methyloct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123839401
methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160164
methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 146622211
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949917
7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 122598059
(5R)-3,3-difluoro-5-[(E,3S,4R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-1-nona-4,6-dienylpyrrolidin-2-one;uranium(2+)
CID 162593186
methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160442
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 160570449
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949739
5-[3-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160071

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 118160339) is methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is CCC#CC[C@H](C)[C@H](O)/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is NNQOPMDJSKGOML-VGRICALJSA-N. The full InChI is InChI=1S/C22H33F2NO4/c1-4-5-8-11-17(2)19(26)14-13-18-16-22(23,24)21(28)25(18)15-10-7-6-9-12-20(27)29-3/h13-14,17-19,26H,4,6-7,9-12,15-16H2,1-3H3/b14-13+/t17-,18?,19+/m0/s1.
What are the key properties of methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 413.51 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 118160339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).