methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate

C23H37NO6SSi — CID 10885361

IUPACmethyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(SC)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C23H37NO6SSi/c1-21(2,3)32(8,9)30-18-22(4,31-7)19(26)24(23(18,15-25)20(27)29-6)14-16-10-12-17(28-5)13-11-16/h10-13,18,25H,14-15H2,1-9H3/t18-,22+,23+/m0/s1
InChIKeyYBWSQSPIBXWJSB-CDNPAEQRSA-N
MW483.70 g/mol
LogP3.45
Rot. Bonds8

About methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate

methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 10885361) has the molecular formula C23H37NO6SSi and a molecular weight of 483.70 g/mol. Its IUPAC name is methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate
PubChem CID10885361
Molecular FormulaC23H37NO6SSi
Molecular Weight483.70 g/mol
Exact Mass483.21
IUPAC Namemethyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(SC)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C23H37NO6SSi/c1-21(2,3)32(8,9)30-18-22(4,31-7)19(26)24(23(18,15-25)20(27)29-6)14-16-10-12-17(28-5)13-11-16/h10-13,18,25H,14-15H2,1-9H3/t18-,22+,23+/m0/s1
InChIKeyYBWSQSPIBXWJSB-CDNPAEQRSA-N
XLogP3.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate (CID 10885361) is methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@]1(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(SC)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is YBWSQSPIBXWJSB-CDNPAEQRSA-N. The full InChI is InChI=1S/C23H37NO6SSi/c1-21(2,3)32(8,9)30-18-22(4,31-7)19(26)24(23(18,15-25)20(27)29-6)14-16-10-12-17(28-5)13-11-16/h10-13,18,25H,14-15H2,1-9H3/t18-,22+,23+/m0/s1.
What are the key properties of methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 483.70 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10885361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).