tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C18H37NO6SSi — CID 155904410

IUPACtert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)OC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H37NO6SSi/c1-10-26(21,22)23-13-14-11-15(25-27(8,9)18(5,6)7)12-19(14)16(20)24-17(2,3)4/h14-15H,10-13H2,1-9H3/t14-,15-/m1/s1
InChIKeyFJDJBUUZMUCDHM-HUUCEWRRSA-N
MW423.65 g/mol
LogP3.75
Rot. Bonds6

About tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 155904410) has the molecular formula C18H37NO6SSi and a molecular weight of 423.65 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID155904410
Molecular FormulaC18H37NO6SSi
Molecular Weight423.65 g/mol
Exact Mass423.21
IUPAC Nametert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)OC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H37NO6SSi/c1-10-26(21,22)23-13-14-11-15(25-27(8,9)18(5,6)7)12-19(14)16(20)24-17(2,3)4/h14-15H,10-13H2,1-9H3/t14-,15-/m1/s1
InChIKeyFJDJBUUZMUCDHM-HUUCEWRRSA-N
XLogP3.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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,4R)-2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 45026939
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CID 86600446
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)pyrrolidine-1-carboxylate
CID 67891429
tert-butyl 2-(hydroxymethyl)-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 139708119
tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 169084975
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate
CID 10573304
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethylazetidin-3-yl)pyrrolidine-1-carboxylate
CID 18657890
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
CID 67749947
tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 56595124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 155904410) is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CCS(=O)(=O)OC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FJDJBUUZMUCDHM-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H37NO6SSi/c1-10-26(21,22)23-13-14-11-15(25-27(8,9)18(5,6)7)12-19(14)16(20)24-17(2,3)4/h14-15H,10-13H2,1-9H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 423.65 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155904410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).