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

C18H21FNO5S+ — CID 57025584

IUPAC(2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC(CC(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO5S/c1-11-4-3-9-20(11,18(24)25)16(22)10-15(26-12(2)21)17(23)13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1/t11-,15?,20?/m1/s1
InChIKeyKKEJEXHXRHLPKY-NQBUWUNCSA-O
MW382.43 g/mol
LogP3.25
Rot. Bonds5

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

(2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57025584) has the molecular formula C18H21FNO5S+ and a molecular weight of 382.43 g/mol. Its IUPAC name is (2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57025584
Molecular FormulaC18H21FNO5S+
Molecular Weight382.43 g/mol
Exact Mass382.11
IUPAC Name(2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC(CC(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO5S/c1-11-4-3-9-20(11,18(24)25)16(22)10-15(26-12(2)21)17(23)13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1/t11-,15?,20?/m1/s1
InChIKeyKKEJEXHXRHLPKY-NQBUWUNCSA-O
XLogP3.25
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.25
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-(4-fluorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57025584) is (2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SC(CC(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KKEJEXHXRHLPKY-NQBUWUNCSA-O. The full InChI is InChI=1S/C18H20FNO5S/c1-11-4-3-9-20(11,18(24)25)16(22)10-15(26-12(2)21)17(23)13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1/t11-,15?,20?/m1/s1.
What are the key properties of (2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 382.43 g/mol, XLogP of 3.25, 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-(4-fluorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57025584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).