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

C31H45NO3Si2 — CID 101021871

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

(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)pyrrolidin-2-one (PubChem CID 101021871) has the molecular formula C31H45NO3Si2 and a molecular weight of 535.88 g/mol. Its IUPAC name is (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)pyrrolidin-2-one
• PubChem CID: 101021871
• Molecular Formula: C31H45NO3Si2
• Molecular Weight: 535.88 g/mol
• Exact Mass: 535.29
• IUPAC Name: (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)pyrrolidin-2-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(Cc2ccccc2)[C@H]1C#Cc1ccccc1
• InChI: InChI=1S/C31H45NO3Si2/c1-30(2,3)36(7,8)34-27-26(22-21-24-17-13-11-14-18-24)32(23-25-19-15-12-16-20-25)29(33)28(27)35-37(9,10)31(4,5)6/h11-20,26-28H,23H2,1-10H3/t26-,27-,28+/m0/s1
• InChIKey: LHGIYCRTIRQFPZ-HZFUHODCSA-N
• XLogP: 7.23
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.88
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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)pyrrolidin-2-one?

The IUPAC name of (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)pyrrolidin-2-one (CID 101021871) is (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)pyrrolidin-2-one.

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

The canonical SMILES for (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)pyrrolidin-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(Cc2ccccc2)[C@H]1C#Cc1ccccc1.

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

The InChIKey is LHGIYCRTIRQFPZ-HZFUHODCSA-N. The full InChI is InChI=1S/C31H45NO3Si2/c1-30(2,3)36(7,8)34-27-26(22-21-24-17-13-11-14-18-24)32(23-25-19-15-12-16-20-25)29(33)28(27)35-37(9,10)31(4,5)6/h11-20,26-28H,23H2,1-10H3/t26-,27-,28+/m0/s1.

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

(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-phenylethynyl)pyrrolidin-2-one has a molecular weight of 535.88 g/mol, XLogP of 7.23, 6 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)pyrrolidin-2-one is sourced from PubChem (CID 101021871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).