1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C22H20FNO5S — CID 23337512

IUPAC1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H20FNO5S/c23-16-10-8-14(9-11-16)20(26)18(30-22(29)15-5-2-1-3-6-15)13-19(25)24-12-4-7-17(24)21(27)28/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H,27,28)
InChIKeyNXIPMBCZAZWEQB-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.42
Rot. Bonds7

About 1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23337512) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID23337512
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H20FNO5S/c23-16-10-8-14(9-11-16)20(26)18(30-22(29)15-5-2-1-3-6-15)13-19(25)24-12-4-7-17(24)21(27)28/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H,27,28)
InChIKeyNXIPMBCZAZWEQB-UHFFFAOYSA-N
XLogP3.42
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 23337512) is 1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is O=C(SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NXIPMBCZAZWEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S/c23-16-10-8-14(9-11-16)20(26)18(30-22(29)15-5-2-1-3-6-15)13-19(25)24-12-4-7-17(24)21(27)28/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H,27,28).
What are the key properties of 1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23337512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).