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

C17H22F3NO3S — CID 171536966

IUPACtert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H22F3NO3S/c1-16(2,3)24-15(22)21-8-13(14(25)9-21)23-10-11-4-6-12(7-5-11)17(18,19)20/h4-7,13-14,25H,8-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyRDGSKQTVTOGOFS-ZIAGYGMSSA-N
MW377.43 g/mol
LogP4.14
Rot. Bonds3

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

tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 171536966) has the molecular formula C17H22F3NO3S and a molecular weight of 377.43 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID171536966
Molecular FormulaC17H22F3NO3S
Molecular Weight377.43 g/mol
Exact Mass377.13
IUPAC Nametert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H22F3NO3S/c1-16(2,3)24-15(22)21-8-13(14(25)9-21)23-10-11-4-6-12(7-5-11)17(18,19)20/h4-7,13-14,25H,8-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyRDGSKQTVTOGOFS-ZIAGYGMSSA-N
XLogP4.14
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (CID 171536966) is tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is RDGSKQTVTOGOFS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22F3NO3S/c1-16(2,3)24-15(22)21-8-13(14(25)9-21)23-10-11-4-6-12(7-5-11)17(18,19)20/h4-7,13-14,25H,8-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 377.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-sulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171536966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).