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

C23H26F3NO4S — CID 146167649

IUPACtert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)N[C@H](c2ccccc2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C23H26F3NO4S/c1-21(2,3)31-20(28)22(4)19(23(24,25)26)18(17(27-22)15-11-7-5-8-12-15)32(29,30)16-13-9-6-10-14-16/h5-14,17-19,27H,1-4H3/t17-,18-,19+,22-/m1/s1
InChIKeyYHRDSFHOXFVUQK-NXWNEQKCSA-N
MW469.53 g/mol
LogP4.45
Rot. Bonds4

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

tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 146167649) has the molecular formula C23H26F3NO4S and a molecular weight of 469.53 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID146167649
Molecular FormulaC23H26F3NO4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Nametert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)N[C@H](c2ccccc2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C23H26F3NO4S/c1-21(2,3)31-20(28)22(4)19(23(24,25)26)18(17(27-22)15-11-7-5-8-12-15)32(29,30)16-13-9-6-10-14-16/h5-14,17-19,27H,1-4H3/t17-,18-,19+,22-/m1/s1
InChIKeyYHRDSFHOXFVUQK-NXWNEQKCSA-N
XLogP4.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.45
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)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 146167649) is tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@]1(C)N[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)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is YHRDSFHOXFVUQK-NXWNEQKCSA-N. The full InChI is InChI=1S/C23H26F3NO4S/c1-21(2,3)31-20(28)22(4)19(23(24,25)26)18(17(27-22)15-11-7-5-8-12-15)32(29,30)16-13-9-6-10-14-16/h5-14,17-19,27H,1-4H3/t17-,18-,19+,22-/m1/s1.
What are the key properties of tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 4.45, 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)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 146167649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).