tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate

C17H22F3NO2S — CID 69338860

IUPACtert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-10-4-5-13(21)11-24-14-8-6-12(7-9-14)17(18,19)20/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m0/s1
InChIKeyZPVBDYGCVVBOFS-ZDUSSCGKSA-N
MW361.43 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 69338860) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID69338860
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Nametert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-10-4-5-13(21)11-24-14-8-6-12(7-9-14)17(18,19)20/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m0/s1
InChIKeyZPVBDYGCVVBOFS-ZDUSSCGKSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate (CID 69338860) is tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZPVBDYGCVVBOFS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-10-4-5-13(21)11-24-14-8-6-12(7-9-14)17(18,19)20/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 361.43 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69338860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).