tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate

C24H39NO4S2Si — CID 22881083

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 22881083) has the molecular formula C24H39NO4S2Si and a molecular weight of 497.80 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate
• PubChem CID: 22881083
• Molecular Formula: C24H39NO4S2Si
• Molecular Weight: 497.80 g/mol
• Exact Mass: 497.21
• IUPAC Name: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate
• SMILES: CSC(=S)OC(c1ccccc1)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H39NO4S2Si/c1-23(2,3)28-21(26)25-16-18(29-32(8,9)24(4,5)6)15-19(25)20(27-22(30)31-7)17-13-11-10-12-14-17/h10-14,18-20H,15-16H2,1-9H3/t18-,19+,20?/m1/s1
• InChIKey: HCRYUVKGMUNLDU-LFPSWIHMSA-N
• XLogP: 6.79
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.80
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate (CID 22881083) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate is CSC(=S)OC(c1ccccc1)[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 (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate?

The InChIKey is HCRYUVKGMUNLDU-LFPSWIHMSA-N. The full InChI is InChI=1S/C24H39NO4S2Si/c1-23(2,3)28-21(26)25-16-18(29-32(8,9)24(4,5)6)15-19(25)20(27-22(30)31-7)17-13-11-10-12-14-17/h10-14,18-20H,15-16H2,1-9H3/t18-,19+,20?/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 497.80 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[methylsulfanylcarbothioyloxy(phenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22881083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).