methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate

C24H19Br2NO4 — CID 132504112

About methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate

methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate (PubChem CID 132504112) has the molecular formula C24H19Br2NO4 and a molecular weight of 545.23 g/mol. Its IUPAC name is methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate
• PubChem CID: 132504112
• Molecular Formula: C24H19Br2NO4
• Molecular Weight: 545.23 g/mol
• Exact Mass: 542.97
• IUPAC Name: methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate
• SMILES: COC(=O)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)N(c2ccccc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C24H19Br2NO4/c1-30-24(29)22(28)20-21(15-7-11-17(25)12-8-15)27(19-5-3-2-4-6-19)31-23(20)16-9-13-18(26)14-10-16/h2-14,20-21,23H,1H3/t20-,21+,23-/m0/s1
• InChIKey: HTZHKRXINAXSSZ-XJUOHMSHSA-N
• XLogP: 5.80
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.23
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate (CID 132504112) is methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate?

The canonical SMILES for methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate is COC(=O)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)N(c2ccccc2)O[C@H]1c1ccc(Br)cc1.

What is the InChIKey of methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate?

The InChIKey is HTZHKRXINAXSSZ-XJUOHMSHSA-N. The full InChI is InChI=1S/C24H19Br2NO4/c1-30-24(29)22(28)20-21(15-7-11-17(25)12-8-15)27(19-5-3-2-4-6-19)31-23(20)16-9-13-18(26)14-10-16/h2-14,20-21,23H,1H3/t20-,21+,23-/m0/s1.

What are the key properties of methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate?

methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate has a molecular weight of 545.23 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate is sourced from PubChem (CID 132504112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).