methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate

C26H27NO4S2 — CID 69431309

IUPACmethyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(C)(=O)=O
InChIInChI=1S/C26H27NO4S2/c1-31-25(28)24-18-23(19-27(24)33(2,29)30)32-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24H,18-19H2,1-2H3/t23-,24+/m1/s1
InChIKeyGRDIGURUBHFLGC-RPWUZVMVSA-N
MW481.64 g/mol
LogP4.29
Rot. Bonds7

About methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate

methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate (PubChem CID 69431309) has the molecular formula C26H27NO4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate
PubChem CID69431309
Molecular FormulaC26H27NO4S2
Molecular Weight481.64 g/mol
Exact Mass481.14
IUPAC Namemethyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(C)(=O)=O
InChIInChI=1S/C26H27NO4S2/c1-31-25(28)24-18-23(19-27(24)33(2,29)30)32-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24H,18-19H2,1-2H3/t23-,24+/m1/s1
InChIKeyGRDIGURUBHFLGC-RPWUZVMVSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate
CID 70003324
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 90869090
tert-butyl (2S,4R)-2-(methylsulfonyloxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11353416
tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate
CID 70001493
1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone
CID 69432332
methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate
CID 7161590
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
CID 86584832
methyl (2S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylate
CID 150507441
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate (CID 69431309) is methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(C)(=O)=O.
What is the InChIKey of methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate?
The InChIKey is GRDIGURUBHFLGC-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H27NO4S2/c1-31-25(28)24-18-23(19-27(24)33(2,29)30)32-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24H,18-19H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate?
methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate has a molecular weight of 481.64 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 69431309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).