dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate

C24H28BrNO7S — CID 175667867

About dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate

dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 175667867) has the molecular formula C24H28BrNO7S and a molecular weight of 554.46 g/mol. Its IUPAC name is dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

• Compound Name: dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
• PubChem CID: 175667867
• Molecular Formula: C24H28BrNO7S
• Molecular Weight: 554.46 g/mol
• Exact Mass: 553.08
• IUPAC Name: dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
• SMILES: CC(C)OC(=O)C1(C(=O)OC(C)C)[C@H](c2ccc(Br)cc2)O[C@H](c2ccccc2)N1S(C)(=O)=O
• InChI: InChI=1S/C24H28BrNO7S/c1-15(2)31-22(27)24(23(28)32-16(3)4)20(17-11-13-19(25)14-12-17)33-21(26(24)34(5,29)30)18-9-7-6-8-10-18/h6-16,20-21H,1-5H3/t20-,21+/m0/s1
• InChIKey: BUHUNVVMWBBPOM-LEWJYISDSA-N
• XLogP: 4.12
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?

The IUPAC name of dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 175667867) is dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate.

What is the SMILES notation for dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?

The canonical SMILES for dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)[C@H](c2ccc(Br)cc2)O[C@H](c2ccccc2)N1S(C)(=O)=O.

What is the InChIKey of dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?

The InChIKey is BUHUNVVMWBBPOM-LEWJYISDSA-N. The full InChI is InChI=1S/C24H28BrNO7S/c1-15(2)31-22(27)24(23(28)32-16(3)4)20(17-11-13-19(25)14-12-17)33-21(26(24)34(5,29)30)18-9-7-6-8-10-18/h6-16,20-21H,1-5H3/t20-,21+/m0/s1.

What are the key properties of dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?

dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 554.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 175667867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).