tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

C17H22F3NO5S — CID 67495456

IUPACtert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1CO
InChIInChI=1S/C17H22F3NO5S/c1-16(2,3)26-15(23)21-9-12(8-11(21)10-22)27(24,25)14-7-5-4-6-13(14)17(18,19)20/h4-7,11-12,22H,8-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyGIEWDNOFULHOJP-NEPJUHHUSA-N
MW409.43 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 67495456) has the molecular formula C17H22F3NO5S and a molecular weight of 409.43 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID67495456
Molecular FormulaC17H22F3NO5S
Molecular Weight409.43 g/mol
Exact Mass409.12
IUPAC Nametert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1CO
InChIInChI=1S/C17H22F3NO5S/c1-16(2,3)26-15(23)21-9-12(8-11(21)10-22)27(24,25)14-7-5-4-6-13(14)17(18,19)20/h4-7,11-12,22H,8-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyGIEWDNOFULHOJP-NEPJUHHUSA-N
XLogP2.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 67495456) is tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1CO.
What is the InChIKey of tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is GIEWDNOFULHOJP-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H22F3NO5S/c1-16(2,3)26-15(23)21-9-12(8-11(21)10-22)27(24,25)14-7-5-4-6-13(14)17(18,19)20/h4-7,11-12,22H,8-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 409.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67495456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).