5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C20H27F2NO4S — CID 72948663

IUPAC5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C20H27F2NO4S/c1-2-3-4-6-15(24)9-8-14-13-20(21,22)19(27)23(14)12-5-7-16-10-11-17(28-16)18(25)26/h8-11,14-15,24H,2-7,12-13H2,1H3,(H,25,26)/b9-8+/t14-,15-/m0/s1
InChIKeyQCQZBSOBEKMLKJ-JJGIJDNGSA-N
MW415.50 g/mol
LogP4.11
Rot. Bonds11

About 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 72948663) has the molecular formula C20H27F2NO4S and a molecular weight of 415.50 g/mol. Its IUPAC name is 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID72948663
Molecular FormulaC20H27F2NO4S
Molecular Weight415.50 g/mol
Exact Mass415.16
IUPAC Name5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C20H27F2NO4S/c1-2-3-4-6-15(24)9-8-14-13-20(21,22)19(27)23(14)12-5-7-16-10-11-17(28-16)18(25)26/h8-11,14-15,24H,2-7,12-13H2,1H3,(H,25,26)/b9-8+/t14-,15-/m0/s1
InChIKeyQCQZBSOBEKMLKJ-JJGIJDNGSA-N
XLogP4.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Thiophenecarboxylic acid, 5-(3-((2S)-2-((3R)-3-hydroxy-4-(3-(trifluoromethyl)phenyl)butyl)-5-oxo-1-pyrrolidinyl)propyl)-
CID 9934368
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 10112412
CP734432
CID 73755071
5-(3-((S)-2-(4-(4-ethylphenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409693
5-(3-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409733
5-(3-((S)-2-((R)-4-(4-fluorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409907
5-(3-((S)-2-(4-(3-fluorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409917
5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 72948294
5-(3-((R)-3,3-difluoro-5-((3S,4S,E)-3-hydroxy-4-methyl-7-phenylhept-1-en-1-yl)-2-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 72948479
5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90054391
5-[3-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90054392
5-[3-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90054429

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 72948663) is 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is CCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is QCQZBSOBEKMLKJ-JJGIJDNGSA-N. The full InChI is InChI=1S/C20H27F2NO4S/c1-2-3-4-6-15(24)9-8-14-13-20(21,22)19(27)23(14)12-5-7-16-10-11-17(28-16)18(25)26/h8-11,14-15,24H,2-7,12-13H2,1H3,(H,25,26)/b9-8+/t14-,15-/m0/s1.
What are the key properties of 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 415.50 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 72948663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).