methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate

C25H43NO5Si2 — CID 139216924

About methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate

methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate (PubChem CID 139216924) has the molecular formula C25H43NO5Si2 and a molecular weight of 493.79 g/mol. Its IUPAC name is methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate
• PubChem CID: 139216924
• Molecular Formula: C25H43NO5Si2
• Molecular Weight: 493.79 g/mol
• Exact Mass: 493.27
• IUPAC Name: methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C25H43NO5Si2/c1-24(2,3)32(8,9)30-20-19(23(28)29-7)26(17-18-15-13-12-14-16-18)22(27)21(20)31-33(10,11)25(4,5)6/h12-16,19-21H,17H2,1-11H3/t19-,20-,21+/m0/s1
• InChIKey: ANUNTXYQQUVNMY-PCCBWWKXSA-N
• XLogP: 5.35
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.79
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate (CID 139216924) is methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1Cc1ccccc1.

What is the InChIKey of methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate?

The InChIKey is ANUNTXYQQUVNMY-PCCBWWKXSA-N. The full InChI is InChI=1S/C25H43NO5Si2/c1-24(2,3)32(8,9)30-20-19(23(28)29-7)26(17-18-15-13-12-14-16-18)22(27)21(20)31-33(10,11)25(4,5)6/h12-16,19-21H,17H2,1-11H3/t19-,20-,21+/m0/s1.

What are the key properties of methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate?

methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 493.79 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 139216924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).