(2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

C21H20FNO4S — CID 70595658

IUPAC(2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(c1ccc(F)cc1)C(CC(=O)N1CCC[C@H]1C(=O)O)Sc1ccccc1
InChIInChI=1S/C21H20FNO4S/c22-15-10-8-14(9-11-15)20(25)18(28-16-5-2-1-3-6-16)13-19(24)23-12-4-7-17(23)21(26)27/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H,26,27)/t17-,18?/m0/s1
InChIKeyQFISUDDTFUEMHQ-ZENAZSQFSA-N
MW401.46 g/mol
LogP3.63
Rot. Bonds7

About (2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70595658) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70595658
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name(2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(c1ccc(F)cc1)C(CC(=O)N1CCC[C@H]1C(=O)O)Sc1ccccc1
InChIInChI=1S/C21H20FNO4S/c22-15-10-8-14(9-11-15)20(25)18(28-16-5-2-1-3-6-16)13-19(24)23-12-4-7-17(23)21(26)27/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H,26,27)/t17-,18?/m0/s1
InChIKeyQFISUDDTFUEMHQ-ZENAZSQFSA-N
XLogP3.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Zofenopril
CID 92400
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-(2-Benzoylsulfanylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 20430909
1-[3-Benzoylsulfanyl-4-(4-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337512
1-[3-Acetylsulfanyl-4-(4-tert-butyl-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337517
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-naphthalen-2-yl-4-oxo-butyryl)-pyrrolidine-2-carboxylic acid
CID 23337557
1-(3-Benzoylsulfanyl-4-oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 23337570

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (CID 70595658) is (2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is O=C(c1ccc(F)cc1)C(CC(=O)N1CCC[C@H]1C(=O)O)Sc1ccccc1.
What is the InChIKey of (2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QFISUDDTFUEMHQ-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H20FNO4S/c22-15-10-8-14(9-11-15)20(25)18(28-16-5-2-1-3-6-16)13-19(24)23-12-4-7-17(23)21(26)27/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H,26,27)/t17-,18?/m0/s1.
What are the key properties of (2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70595658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).