(2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C19H23FNO5S+ — CID 56990833

IUPAC(2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC(C(=O)c1cccc(F)c1)C(C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C19H22FNO5S/c1-11-6-5-9-21(11,19(25)26)18(24)12(2)17(27-13(3)22)16(23)14-7-4-8-15(20)10-14/h4,7-8,10-12,17H,5-6,9H2,1-3H3/p+1/t11-,12?,17?,21?/m1/s1
InChIKeySKGPVFLVSLCVAX-GJVPIKBMSA-O
MW396.46 g/mol
LogP3.50
Rot. Bonds5

About (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56990833) has the molecular formula C19H23FNO5S+ and a molecular weight of 396.46 g/mol. Its IUPAC name is (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56990833
Molecular FormulaC19H23FNO5S+
Molecular Weight396.46 g/mol
Exact Mass396.13
IUPAC Name(2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC(C(=O)c1cccc(F)c1)C(C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C19H22FNO5S/c1-11-6-5-9-21(11,19(25)26)18(24)12(2)17(27-13(3)22)16(23)14-7-4-8-15(20)10-14/h4,7-8,10-12,17H,5-6,9H2,1-3H3/p+1/t11-,12?,17?,21?/m1/s1
InChIKeySKGPVFLVSLCVAX-GJVPIKBMSA-O
XLogP3.50
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid 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

1-[3-Acetylsulfanyl-4-(3-fluoro-phenyl)-2-methyl-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 44351427
1-(3-Acetylsulfanyl-2-methyl-4-oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 44351448
(2S)-1-[(2S,3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 44351494
(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
CID 15942736
1-[3-Benzoylsulfanyl-4-(4-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337512
1-[3-Acetylsulfanyl-4-(3-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337526
1-[3-Benzoylsulfanyl-4-(3-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337528
1-[3-Acetylsulfanyl-4-(4-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337574
1-[3-Acetylsulfanyl-4-oxo-4-(3-trifluoromethyl-phenyl)-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337595
1-(3-Acetylsulfanyl-4-oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 23337623
(2S)-1-[(2R,3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 44351443
(2S)-1-[(2R,3S)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 44351447

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 56990833) is (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SC(C(=O)c1cccc(F)c1)C(C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is SKGPVFLVSLCVAX-GJVPIKBMSA-O. The full InChI is InChI=1S/C19H22FNO5S/c1-11-6-5-9-21(11,19(25)26)18(24)12(2)17(27-13(3)22)16(23)14-7-4-8-15(20)10-14/h4,7-8,10-12,17H,5-6,9H2,1-3H3/p+1/t11-,12?,17?,21?/m1/s1.
What are the key properties of (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 396.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56990833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).