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

C25H36F3NO4Si — CID 135023007

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

(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 135023007) has the molecular formula C25H36F3NO4Si and a molecular weight of 499.65 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]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-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
• PubChem CID: 135023007
• Molecular Formula: C25H36F3NO4Si
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.24
• IUPAC Name: (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
• SMILES: C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CC)C(F)(F)F
• InChI: InChI=1S/C25H36F3NO4Si/c1-8-19(25(26,27)28)21(20(9-2)33-34(6,7)24(3,4)5)22(30)29-18(16-32-23(29)31)15-17-13-11-10-12-14-17/h9-14,18-21H,2,8,15-16H2,1,3-7H3/t18-,19+,20+,21-/m0/s1
• InChIKey: XKUOWBASJDBDGJ-BQJUDKOJSA-N
• XLogP: 6.36
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	6.36
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-[(2R)-1,1,1-trifluorobutan-2-yl]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-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one (CID 135023007) is (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]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-[(2R)-1,1,1-trifluorobutan-2-yl]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-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CC)C(F)(F)F.

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

The InChIKey is XKUOWBASJDBDGJ-BQJUDKOJSA-N. The full InChI is InChI=1S/C25H36F3NO4Si/c1-8-19(25(26,27)28)21(20(9-2)33-34(6,7)24(3,4)5)22(30)29-18(16-32-23(29)31)15-17-13-11-10-12-14-17/h9-14,18-21H,2,8,15-16H2,1,3-7H3/t18-,19+,20+,21-/m0/s1.

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

(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 499.65 g/mol, XLogP of 6.36, 9 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-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135023007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).