[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C28H24BrNO6 — CID 98280862

About [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 98280862) has the molecular formula C28H24BrNO6 and a molecular weight of 550.41 g/mol. Its IUPAC name is [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
• PubChem CID: 98280862
• Molecular Formula: C28H24BrNO6
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.08
• IUPAC Name: [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
• SMILES: C[C@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)CC1=O
• InChI: InChI=1S/C28H24BrNO6/c1-18(19-5-3-2-4-6-19)30-16-22(15-26(30)32)27(33)35-17-25(31)20-9-13-24(14-10-20)36-28(34)21-7-11-23(29)12-8-21/h2-14,18,22H,15-17H2,1H3/t18-,22-/m1/s1
• InChIKey: BUUKHESIOABKIH-XMSQKQJNSA-N
• XLogP: 5.00
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?

The IUPAC name of [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 98280862) is [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?

The canonical SMILES for [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)CC1=O.

What is the InChIKey of [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?

The InChIKey is BUUKHESIOABKIH-XMSQKQJNSA-N. The full InChI is InChI=1S/C28H24BrNO6/c1-18(19-5-3-2-4-6-19)30-16-22(15-26(30)32)27(33)35-17-25(31)20-9-13-24(14-10-20)36-28(34)21-7-11-23(29)12-8-21/h2-14,18,22H,15-17H2,1H3/t18-,22-/m1/s1.

What are the key properties of [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?

[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 550.41 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 98280862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).