tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C18H37NO6SSi — CID 168948559

IUPACtert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](COS(C)(=O)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H37NO6SSi/c1-13-15(25-27(9,10)18(5,6)7)11-14(12-23-26(8,21)22)19(13)16(20)24-17(2,3)4/h13-15H,11-12H2,1-10H3/t13-,14-,15+/m0/s1
InChIKeyNJGXGLCHRALINR-SOUVJXGZSA-N
MW423.65 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 168948559) has the molecular formula C18H37NO6SSi and a molecular weight of 423.65 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID168948559
Molecular FormulaC18H37NO6SSi
Molecular Weight423.65 g/mol
Exact Mass423.21
IUPAC Nametert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](COS(C)(=O)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H37NO6SSi/c1-13-15(25-27(9,10)18(5,6)7)11-14(12-23-26(8,21)22)19(13)16(20)24-17(2,3)4/h13-15H,11-12H2,1-10H3/t13-,14-,15+/m0/s1
InChIKeyNJGXGLCHRALINR-SOUVJXGZSA-N
XLogP3.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate
CID 134958998
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 155904410
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxypiperidine-1-carboxylate
CID 11554705
tert-butyl (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formylpiperidine-1-carboxylate
CID 102410807
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
[(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate
CID 10831780
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(1,3-dioxolan-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate
CID 177365216

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 168948559) is tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](COS(C)(=O)=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NJGXGLCHRALINR-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H37NO6SSi/c1-13-15(25-27(9,10)18(5,6)7)11-14(12-23-26(8,21)22)19(13)16(20)24-17(2,3)4/h13-15H,11-12H2,1-10H3/t13-,14-,15+/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 423.65 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168948559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).