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

C16H16F3NO4S — CID 88734137

IUPAC[4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CC(S)C(=O)OC(=O)[C@@H]1CCCN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO4S/c17-16(18,19)10-5-3-9(4-6-10)12(21)8-13(25)15(23)24-14(22)11-2-1-7-20-11/h3-6,11,13,20,25H,1-2,7-8H2/t11-,13?/m0/s1
InChIKeyCYHYADCREOOZQG-AMGKYWFPSA-N
MW375.37 g/mol
LogP2.40
Rot. Bonds5

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

[4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88734137) has the molecular formula C16H16F3NO4S and a molecular weight of 375.37 g/mol. Its IUPAC name is [4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88734137
Molecular FormulaC16H16F3NO4S
Molecular Weight375.37 g/mol
Exact Mass375.08
IUPAC Name[4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CC(S)C(=O)OC(=O)[C@@H]1CCCN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO4S/c17-16(18,19)10-5-3-9(4-6-10)12(21)8-13(25)15(23)24-14(22)11-2-1-7-20-11/h3-6,11,13,20,25H,1-2,7-8H2/t11-,13?/m0/s1
InChIKeyCYHYADCREOOZQG-AMGKYWFPSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88734137) is [4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate is O=C(CC(S)C(=O)OC(=O)[C@@H]1CCCN1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is CYHYADCREOOZQG-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H16F3NO4S/c17-16(18,19)10-5-3-9(4-6-10)12(21)8-13(25)15(23)24-14(22)11-2-1-7-20-11/h3-6,11,13,20,25H,1-2,7-8H2/t11-,13?/m0/s1.
What are the key properties of [4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
[4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 375.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88734137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).