tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

C24H26F3NO4S — CID 171536954

IUPACtert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCc2ccc(C(F)(F)F)cc2)[C@H](SC(=O)c2ccccc2)C1
InChIInChI=1S/C24H26F3NO4S/c1-23(2,3)32-22(30)28-13-19(20(14-28)33-21(29)17-7-5-4-6-8-17)31-15-16-9-11-18(12-10-16)24(25,26)27/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m1/s1
InChIKeyNTUNOIPMOWYYPA-WOJBJXKFSA-N
MW481.54 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 171536954) has the molecular formula C24H26F3NO4S and a molecular weight of 481.54 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID171536954
Molecular FormulaC24H26F3NO4S
Molecular Weight481.54 g/mol
Exact Mass481.15
IUPAC Nametert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCc2ccc(C(F)(F)F)cc2)[C@H](SC(=O)c2ccccc2)C1
InChIInChI=1S/C24H26F3NO4S/c1-23(2,3)32-22(30)28-13-19(20(14-28)33-21(29)17-7-5-4-6-8-17)31-15-16-9-11-18(12-10-16)24(25,26)27/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m1/s1
InChIKeyNTUNOIPMOWYYPA-WOJBJXKFSA-N
XLogP5.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (CID 171536954) is tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](OCc2ccc(C(F)(F)F)cc2)[C@H](SC(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is NTUNOIPMOWYYPA-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H26F3NO4S/c1-23(2,3)32-22(30)28-13-19(20(14-28)33-21(29)17-7-5-4-6-8-17)31-15-16-9-11-18(12-10-16)24(25,26)27/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 481.54 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171536954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).