tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C36H36F3NO3S — CID 11786887

IUPACtert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C36H36F3NO3S/c1-35(2,3)43-34(41)40-22-30(20-29(40)24-42-23-25-19-32(38)33(39)21-31(25)37)44-36(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-19,21,29-30H,20,22-24H2,1-3H3/t29-,30+/m0/s1
InChIKeySQNZXWCEBYTVBZ-XZWHSSHBSA-N
MW619.75 g/mol
LogP8.72
Rot. Bonds9

About tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 11786887) has the molecular formula C36H36F3NO3S and a molecular weight of 619.75 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID11786887
Molecular FormulaC36H36F3NO3S
Molecular Weight619.75 g/mol
Exact Mass619.24
IUPAC Nametert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C36H36F3NO3S/c1-35(2,3)43-34(41)40-22-30(20-29(40)24-42-23-25-19-32(38)33(39)21-31(25)37)44-36(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-19,21,29-30H,20,22-24H2,1-3H3/t29-,30+/m0/s1
InChIKeySQNZXWCEBYTVBZ-XZWHSSHBSA-N
XLogP8.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(1S,2S)-2-hydroxy-2-phenyl-1-phenylsulfanylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10744274
(4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11202681
(4S)-5,5-diphenyl-4-propan-2-yl-3-[(1S,2S)-3,3,3-trifluoro-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-1,3-oxazolidin-2-one
CID 101717669
(2S,4R)-4-mercapto-2-(2,4,5-trifluoro-benzyloxymethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 9969831
(2S,4R)-2-(2,4,5-trifluoro-benzyloxymethyl)-4-tritylsulfanyl-pyrrolidine
CID 11398267
2-[(2,4,5-Trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine
CID 22671596
Pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone
CID 22671617
2-[(2,4,5-Trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid
CID 22671682
(2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
CID 69428390
(2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 69429425
(2S,4R)-Pyrrolidin-1-yl-[2-(2,4,5-trifluoro-benzyloxymethyl)-4-tritylsulfanyl-pyrrolidin-1-yl]-methanone
CID 69430562
(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid
CID 69430622

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 11786887) is tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is SQNZXWCEBYTVBZ-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H36F3NO3S/c1-35(2,3)43-34(41)40-22-30(20-29(40)24-42-23-25-19-32(38)33(39)21-31(25)37)44-36(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-19,21,29-30H,20,22-24H2,1-3H3/t29-,30+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 619.75 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11786887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).