tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate

C23H23F3N2O5S — CID 138971357

IUPACtert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](O)CS[C@]12C(=O)N(Cc1ccccc1)c1ccc(OC(F)(F)F)cc12
InChIInChI=1S/C23H23F3N2O5S/c1-21(2,3)33-20(31)28-18(29)13-34-22(28)16-11-15(32-23(24,25)26)9-10-17(16)27(19(22)30)12-14-7-5-4-6-8-14/h4-11,18,29H,12-13H2,1-3H3/t18-,22+/m0/s1
InChIKeyJGJCVPHTMGKFJW-PGRDOPGGSA-N
MW496.51 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate

tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate (PubChem CID 138971357) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate
PubChem CID138971357
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Nametert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](O)CS[C@]12C(=O)N(Cc1ccccc1)c1ccc(OC(F)(F)F)cc12
InChIInChI=1S/C23H23F3N2O5S/c1-21(2,3)33-20(31)28-18(29)13-34-22(28)16-11-15(32-23(24,25)26)9-10-17(16)27(19(22)30)12-14-7-5-4-6-8-14/h4-11,18,29H,12-13H2,1-3H3/t18-,22+/m0/s1
InChIKeyJGJCVPHTMGKFJW-PGRDOPGGSA-N
XLogP4.59
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate (CID 138971357) is tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](O)CS[C@]12C(=O)N(Cc1ccccc1)c1ccc(OC(F)(F)F)cc12.
What is the InChIKey of tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate?
The InChIKey is JGJCVPHTMGKFJW-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H23F3N2O5S/c1-21(2,3)33-20(31)28-18(29)13-34-22(28)16-11-15(32-23(24,25)26)9-10-17(16)27(19(22)30)12-14-7-5-4-6-8-14/h4-11,18,29H,12-13H2,1-3H3/t18-,22+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate?
tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate has a molecular weight of 496.51 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-1'-benzyl-4-hydroxy-2'-oxo-5'-(trifluoromethoxy)spiro[1,3-thiazolidine-2,3'-indole]-3-carboxylate is sourced from PubChem (CID 138971357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).