[4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate

C21H20FNO4S — CID 88786334

IUPAC[4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CC(Sc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4S/c22-15-10-8-14(9-11-15)18(24)13-19(28-16-5-2-1-3-6-16)21(26)27-20(25)17-7-4-12-23-17/h1-3,5-6,8-11,17,19,23H,4,7,12-13H2/t17-,19?/m0/s1
InChIKeyVPLSXXVEYHLXCR-KKFHFHRHSA-N
MW401.46 g/mol
LogP3.38
Rot. Bonds7

About [4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate

[4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88786334) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88786334
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name[4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CC(Sc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4S/c22-15-10-8-14(9-11-15)18(24)13-19(28-16-5-2-1-3-6-16)21(26)27-20(25)17-7-4-12-23-17/h1-3,5-6,8-11,17,19,23H,4,7,12-13H2/t17-,19?/m0/s1
InChIKeyVPLSXXVEYHLXCR-KKFHFHRHSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88786334) is [4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate is O=C(CC(Sc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is VPLSXXVEYHLXCR-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H20FNO4S/c22-15-10-8-14(9-11-15)18(24)13-19(28-16-5-2-1-3-6-16)21(26)27-20(25)17-7-4-12-23-17/h1-3,5-6,8-11,17,19,23H,4,7,12-13H2/t17-,19?/m0/s1.
What are the key properties of [4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate?
[4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88786334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).