7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid

C19H27F2NO3 — CID 144778345

IUPAC7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C19H27F2NO3/c1-2-3-4-5-6-9-12-16-15-19(20,21)18(25)22(16)14-11-8-7-10-13-17(23)24/h9,12,16H,4-8,10-11,13-15H2,1H3,(H,23,24)/b12-9+
InChIKeyTVKOJQSMXOJJRN-FMIVXFBMSA-N
MW355.43 g/mol
LogP4.01
Rot. Bonds11

About 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid

7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 144778345) has the molecular formula C19H27F2NO3 and a molecular weight of 355.43 g/mol. Its IUPAC name is 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID144778345
Molecular FormulaC19H27F2NO3
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C19H27F2NO3/c1-2-3-4-5-6-9-12-16-15-19(20,21)18(25)22(16)14-11-8-7-10-13-17(23)24/h9,12,16H,4-8,10-11,13-15H2,1H3,(H,23,24)/b12-9+
InChIKeyTVKOJQSMXOJJRN-FMIVXFBMSA-N
XLogP4.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 122598059
7-[3,3-difluoro-5-[(Z)-7-(3-hydroxy-4-methylphenyl)hept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 146327399
methyl 7-[(5R)-3,3-difluoro-5-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90054438
methyl 7-[(5R)-3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123490679
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-(3-hydroxy-4-methyloct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123839401
7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid
CID 129111476
7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160329
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160061
7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949916
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160417
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949917

Frequently Asked Questions

What is the IUPAC name of 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 144778345) is 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is CC#CCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is TVKOJQSMXOJJRN-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H27F2NO3/c1-2-3-4-5-6-9-12-16-15-19(20,21)18(25)22(16)14-11-8-7-10-13-17(23)24/h9,12,16H,4-8,10-11,13-15H2,1H3,(H,23,24)/b12-9+.
What are the key properties of 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 144778345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).