(5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one

C20H27F2NO3S — CID 90961939

IUPAC(5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](C=C[C@@H](O)Cc2ccc(F)c(F)c2)N1CCSCCCCO
InChIInChI=1S/C20H27F2NO3S/c21-18-7-3-15(14-19(18)22)13-17(25)6-4-16-5-8-20(26)23(16)9-12-27-11-2-1-10-24/h3-4,6-7,14,16-17,24-25H,1-2,5,8-13H2/t16-,17+/m0/s1
InChIKeyXARICLBAUWEXGV-DLBZAZTESA-N
MW399.50 g/mol
LogP2.92
Rot. Bonds11

About (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one

(5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one (PubChem CID 90961939) has the molecular formula C20H27F2NO3S and a molecular weight of 399.50 g/mol. Its IUPAC name is (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one
PubChem CID90961939
Molecular FormulaC20H27F2NO3S
Molecular Weight399.50 g/mol
Exact Mass399.17
IUPAC Name(5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](C=C[C@@H](O)Cc2ccc(F)c(F)c2)N1CCSCCCCO
InChIInChI=1S/C20H27F2NO3S/c21-18-7-3-15(14-19(18)22)13-17(25)6-4-16-5-8-20(26)23(16)9-12-27-11-2-1-10-24/h3-4,6-7,14,16-17,24-25H,1-2,5,8-13H2/t16-,17+/m0/s1
InChIKeyXARICLBAUWEXGV-DLBZAZTESA-N
XLogP2.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.92
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'}

Analyze (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10004602
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10363310
4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10001791
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10026946
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 12002526
4-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 12003887
3-{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-propionic acid
CID 44269520
{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-acetic acid
CID 44269521
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10046356
{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-acetic acid methyl ester
CID 44269540
7-{(2R)-2-[(1E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl}heptanoic Acid
CID 10272021

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one (CID 90961939) is (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one is O=C1CC[C@H](C=C[C@@H](O)Cc2ccc(F)c(F)c2)N1CCSCCCCO.
What is the InChIKey of (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one?
The InChIKey is XARICLBAUWEXGV-DLBZAZTESA-N. The full InChI is InChI=1S/C20H27F2NO3S/c21-18-7-3-15(14-19(18)22)13-17(25)6-4-16-5-8-20(26)23(16)9-12-27-11-2-1-10-24/h3-4,6-7,14,16-17,24-25H,1-2,5,8-13H2/t16-,17+/m0/s1.
What are the key properties of (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one?
(5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one has a molecular weight of 399.50 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 90961939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).