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

C34H49NO3Si2 — CID 101021867

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

(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one (PubChem CID 101021867) has the molecular formula C34H49NO3Si2 and a molecular weight of 575.94 g/mol. Its IUPAC name is (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one
• PubChem CID: 101021867
• Molecular Formula: C34H49NO3Si2
• Molecular Weight: 575.94 g/mol
• Exact Mass: 575.33
• IUPAC Name: (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one
• SMILES: C=CC[C@]1(C#Cc2ccccc2)[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/C34H49NO3Si2/c1-12-24-34(25-23-27-19-15-13-16-20-27)30(38-40(10,11)33(5,6)7)29(37-39(8,9)32(2,3)4)31(36)35(34)26-28-21-17-14-18-22-28/h12-22,29-30H,1,24,26H2,2-11H3/t29-,30-,34+/m1/s1
• InChIKey: XDNXVTRWKGWPTL-RWSVXVLSSA-N
• XLogP: 8.18
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.94
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one?

The IUPAC name of (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one (CID 101021867) is (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one.

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

The canonical SMILES for (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one is C=CC[C@]1(C#Cc2ccccc2)[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-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one?

The InChIKey is XDNXVTRWKGWPTL-RWSVXVLSSA-N. The full InChI is InChI=1S/C34H49NO3Si2/c1-12-24-34(25-23-27-19-15-13-16-20-27)30(38-40(10,11)33(5,6)7)29(37-39(8,9)32(2,3)4)31(36)35(34)26-28-21-17-14-18-22-28/h12-22,29-30H,1,24,26H2,2-11H3/t29-,30-,34+/m1/s1.

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

(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one has a molecular weight of 575.94 g/mol, XLogP of 8.18, 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-(2-phenylethynyl)-5-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 101021867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).