[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate

C18H18F3NO5S — CID 88784289

IUPAC[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO5S/c1-10(23)28-14(9-15(24)27-17(26)13-6-3-7-22-13)16(25)11-4-2-5-12(8-11)18(19,20)21/h2,4-5,8,13-14,22H,3,6-7,9H2,1H3/t13-,14?/m0/s1
InChIKeyHVUMFALJAIGRIF-LSLKUGRBSA-N
MW417.41 g/mol
LogP2.75
Rot. Bonds6

About [3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate

[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88784289) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is [3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88784289
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO5S/c1-10(23)28-14(9-15(24)27-17(26)13-6-3-7-22-13)16(25)11-4-2-5-12(8-11)18(19,20)21/h2,4-5,8,13-14,22H,3,6-7,9H2,1H3/t13-,14?/m0/s1
InChIKeyHVUMFALJAIGRIF-LSLKUGRBSA-N
XLogP2.75
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.75
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-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88784289) is [3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is HVUMFALJAIGRIF-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-10(23)28-14(9-15(24)27-17(26)13-6-3-7-22-13)16(25)11-4-2-5-12(8-11)18(19,20)21/h2,4-5,8,13-14,22H,3,6-7,9H2,1H3/t13-,14?/m0/s1.
What are the key properties of [3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 417.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88784289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).