tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C22H24F3NO4S — CID 146167648

IUPACtert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C22H24F3NO4S/c1-21(2,3)30-20(27)18-16(22(23,24)25)19(17(26-18)14-10-6-4-7-11-14)31(28,29)15-12-8-5-9-13-15/h4-13,16-19,26H,1-3H3/t16-,17-,18-,19+/m1/s1
InChIKeyMTUCPVLGYCAZLP-MKXGPGLRSA-N
MW455.50 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 146167648) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID146167648
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Nametert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C22H24F3NO4S/c1-21(2,3)30-20(27)18-16(22(23,24)25)19(17(26-18)14-10-6-4-7-11-14)31(28,29)15-12-8-5-9-13-15/h4-13,16-19,26H,1-3H3/t16-,17-,18-,19+/m1/s1
InChIKeyMTUCPVLGYCAZLP-MKXGPGLRSA-N
XLogP4.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 146167648) is tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is MTUCPVLGYCAZLP-MKXGPGLRSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c1-21(2,3)30-20(27)18-16(22(23,24)25)19(17(26-18)14-10-6-4-7-11-14)31(28,29)15-12-8-5-9-13-15/h4-13,16-19,26H,1-3H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 455.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 146167648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).