[3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate

C19H22FNO5S — CID 88782865

IUPAC[3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)c1cccc(F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H22FNO5S/c1-11(18(24)26-19(25)15-7-4-8-21-15)17(27-12(2)22)10-16(23)13-5-3-6-14(20)9-13/h3,5-6,9,11,15,17,21H,4,7-8,10H2,1-2H3/t11?,15-,17?/m0/s1
InChIKeyRDROYPGYGAXBGO-XNYLIXPXSA-N
MW395.45 g/mol
LogP2.50
Rot. Bonds7

About [3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate

[3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88782865) has the molecular formula C19H22FNO5S and a molecular weight of 395.45 g/mol. Its IUPAC name is [3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88782865
Molecular FormulaC19H22FNO5S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name[3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)c1cccc(F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H22FNO5S/c1-11(18(24)26-19(25)15-7-4-8-21-15)17(27-12(2)22)10-16(23)13-5-3-6-14(20)9-13/h3,5-6,9,11,15,17,21H,4,7-8,10H2,1-2H3/t11?,15-,17?/m0/s1
InChIKeyRDROYPGYGAXBGO-XNYLIXPXSA-N
XLogP2.50
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.50
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-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88782865) is [3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(CC(=O)c1cccc(F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is RDROYPGYGAXBGO-XNYLIXPXSA-N. The full InChI is InChI=1S/C19H22FNO5S/c1-11(18(24)26-19(25)15-7-4-8-21-15)17(27-12(2)22)10-16(23)13-5-3-6-14(20)9-13/h3,5-6,9,11,15,17,21H,4,7-8,10H2,1-2H3/t11?,15-,17?/m0/s1.
What are the key properties of [3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 395.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88782865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).