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

C26H47NO3Si2 — CID 134924419

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

(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one (PubChem CID 134924419) has the molecular formula C26H47NO3Si2 and a molecular weight of 477.84 g/mol. Its IUPAC name is (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one
• PubChem CID: 134924419
• Molecular Formula: C26H47NO3Si2
• Molecular Weight: 477.84 g/mol
• Exact Mass: 477.31
• IUPAC Name: (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one
• SMILES: CCC[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/C26H47NO3Si2/c1-12-16-21-22(29-31(8,9)25(2,3)4)23(30-32(10,11)26(5,6)7)24(28)27(21)19-20-17-14-13-15-18-20/h13-15,17-18,21-23H,12,16,19H2,1-11H3/t21-,22-,23+/m0/s1
• InChIKey: XMZAAOGLOLGJNA-RJGXRXQPSA-N
• XLogP: 6.98
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.84
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one (CID 134924419) is (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one.

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

The canonical SMILES for (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one is CCC[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 (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one?

The InChIKey is XMZAAOGLOLGJNA-RJGXRXQPSA-N. The full InChI is InChI=1S/C26H47NO3Si2/c1-12-16-21-22(29-31(8,9)25(2,3)4)23(30-32(10,11)26(5,6)7)24(28)27(21)19-20-17-14-13-15-18-20/h13-15,17-18,21-23H,12,16,19H2,1-11H3/t21-,22-,23+/m0/s1.

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

(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one has a molecular weight of 477.84 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one is sourced from PubChem (CID 134924419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).