(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one

C₁₉H₂₂F₃NO₄ — CID 102223812

About (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 102223812) has the molecular formula C₁₉H₂₂F₃NO₄ and a molecular weight of 385.38 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-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-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
• PubChem CID: 102223812
• Molecular Formula: C₁₉H₂₂F₃NO₄
• Molecular Weight: 385.38 g/mol
• Exact Mass: 385.15
• IUPAC Name: (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
• SMILES: C=C[C@@H](O)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CC)C(F)(F)F
• InChI: InChI=1S/C19H22F3NO4/c1-3-14(19(20,21)22)16(15(24)4-2)17(25)23-13(11-27-18(23)26)10-12-8-6-5-7-9-12/h4-9,13-16,24H,2-3,10-11H2,1H3/t13-,14+,15+,16-/m0/s1
• InChIKey: URRSMBLOVJNPCT-JJXSEGSLSA-N
• XLogP: 3.33
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.38
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-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-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one (CID 102223812) is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-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-hydroxy-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-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one is C=C[C@@H](O)[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-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?

The InChIKey is URRSMBLOVJNPCT-JJXSEGSLSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-3-14(19(20,21)22)16(15(24)4-2)17(25)23-13(11-27-18(23)26)10-12-8-6-5-7-9-12/h4-9,13-16,24H,2-3,10-11H2,1H3/t13-,14+,15+,16-/m0/s1.

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

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 385.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102223812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102223812 — identifiers, structure, computed properties (public domain)

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