tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C28H28F3NO2 — CID 135054275

IUPACtert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2ccccc2)C[C@H](c2ccccc2)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F3NO2/c1-27(2,3)34-26(33)32-24(20-12-8-5-9-13-20)18-23(19-10-6-4-7-11-19)25(32)21-14-16-22(17-15-21)28(29,30)31/h4-17,23-25H,18H2,1-3H3/t23-,24+,25+/m1/s1
InChIKeyOUSHEYDPXZMVJV-DSITVLBTSA-N
MW467.53 g/mol
LogP7.91
Rot. Bonds3

About tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 135054275) has the molecular formula C28H28F3NO2 and a molecular weight of 467.53 g/mol. Its IUPAC name is tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID135054275
Molecular FormulaC28H28F3NO2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Nametert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2ccccc2)C[C@H](c2ccccc2)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F3NO2/c1-27(2,3)34-26(33)32-24(20-12-8-5-9-13-20)18-23(19-10-6-4-7-11-19)25(32)21-14-16-22(17-15-21)28(29,30)31/h4-17,23-25H,18H2,1-3H3/t23-,24+,25+/m1/s1
InChIKeyOUSHEYDPXZMVJV-DSITVLBTSA-N
XLogP7.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 135054275) is tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2ccccc2)C[C@H](c2ccccc2)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is OUSHEYDPXZMVJV-DSITVLBTSA-N. The full InChI is InChI=1S/C28H28F3NO2/c1-27(2,3)34-26(33)32-24(20-12-8-5-9-13-20)18-23(19-10-6-4-7-11-19)25(32)21-14-16-22(17-15-21)28(29,30)31/h4-17,23-25H,18H2,1-3H3/t23-,24+,25+/m1/s1.
What are the key properties of tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135054275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).