(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one

C23H32F3NO4Si — CID 135023031

About (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 135023031) has the molecular formula C23H32F3NO4Si and a molecular weight of 471.59 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
• PubChem CID: 135023031
• Molecular Formula: C23H32F3NO4Si
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.21
• IUPAC Name: (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
• SMILES: C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C23H32F3NO4Si/c1-7-19(31-32(5,6)22(2,3)4)18(14-23(24,25)26)20(28)27-17(15-30-21(27)29)13-16-11-9-8-10-12-16/h7-12,17-19H,1,13-15H2,2-6H3/t17-,18-,19+/m0/s1
• InChIKey: PYDYSLCPKXPJKQ-GBESFXJTSA-N
• XLogP: 5.72
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one (CID 135023031) is (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.

What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?

The InChIKey is PYDYSLCPKXPJKQ-GBESFXJTSA-N. The full InChI is InChI=1S/C23H32F3NO4Si/c1-7-19(31-32(5,6)22(2,3)4)18(14-23(24,25)26)20(28)27-17(15-30-21(27)29)13-16-11-9-8-10-12-16/h7-12,17-19H,1,13-15H2,2-6H3/t17-,18-,19+/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 471.59 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135023031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).