(2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one

C26H35NO3Si — CID 101258429

About (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one

(2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one (PubChem CID 101258429) has the molecular formula C26H35NO3Si and a molecular weight of 437.66 g/mol. Its IUPAC name is (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one.

Molecular Properties

• Compound Name: (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one
• PubChem CID: 101258429
• Molecular Formula: C26H35NO3Si
• Molecular Weight: 437.66 g/mol
• Exact Mass: 437.24
• IUPAC Name: (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one
• SMILES: C[C@@H]1CC2(O[Si](C)(C)C(C)(C)C)O[C@@H](c3ccccc3)C(=O)N2[C@H]1Cc1ccccc1
• InChI: InChI=1S/C26H35NO3Si/c1-19-18-26(30-31(5,6)25(2,3)4)27(22(19)17-20-13-9-7-10-14-20)24(28)23(29-26)21-15-11-8-12-16-21/h7-16,19,22-23H,17-18H2,1-6H3/t19-,22+,23+,26?/m1/s1
• InChIKey: HZYKJWPPKSCHQF-FMRDJCBDSA-N
• XLogP: 5.91
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.66
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one?

The IUPAC name of (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one (CID 101258429) is (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one.

What is the SMILES notation for (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one?

The canonical SMILES for (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one is C[C@@H]1CC2(O[Si](C)(C)C(C)(C)C)O[C@@H](c3ccccc3)C(=O)N2[C@H]1Cc1ccccc1.

What is the InChIKey of (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one?

The InChIKey is HZYKJWPPKSCHQF-FMRDJCBDSA-N. The full InChI is InChI=1S/C26H35NO3Si/c1-19-18-26(30-31(5,6)25(2,3)4)27(22(19)17-20-13-9-7-10-14-20)24(28)23(29-26)21-15-11-8-12-16-21/h7-16,19,22-23H,17-18H2,1-6H3/t19-,22+,23+,26?/m1/s1.

What are the key properties of (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one?

(2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one has a molecular weight of 437.66 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one is sourced from PubChem (CID 101258429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).