[3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

C22H20FNO5S — CID 88733304

IUPAC[3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CC(SC(=O)c1ccccc1)C(=O)c1cccc(F)c1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C22H20FNO5S/c23-16-9-4-8-15(12-16)20(26)18(30-22(28)14-6-2-1-3-7-14)13-19(25)29-21(27)17-10-5-11-24-17/h1-4,6-9,12,17-18,24H,5,10-11,13H2/t17-,18?/m0/s1
InChIKeyFHFABSYBLNVJIR-ZENAZSQFSA-N
MW429.47 g/mol
LogP3.16
Rot. Bonds7

About [3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

[3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88733304) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is [3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88733304
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name[3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CC(SC(=O)c1ccccc1)C(=O)c1cccc(F)c1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C22H20FNO5S/c23-16-9-4-8-15(12-16)20(26)18(30-22(28)14-6-2-1-3-7-14)13-19(25)29-21(27)17-10-5-11-24-17/h1-4,6-9,12,17-18,24H,5,10-11,13H2/t17-,18?/m0/s1
InChIKeyFHFABSYBLNVJIR-ZENAZSQFSA-N
XLogP3.16
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88733304) is [3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is O=C(CC(SC(=O)c1ccccc1)C(=O)c1cccc(F)c1)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is FHFABSYBLNVJIR-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H20FNO5S/c23-16-9-4-8-15(12-16)20(26)18(30-22(28)14-6-2-1-3-7-14)13-19(25)29-21(27)17-10-5-11-24-17/h1-4,6-9,12,17-18,24H,5,10-11,13H2/t17-,18?/m0/s1.
What are the key properties of [3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88733304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).