benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C28H33F2N3O6 — CID 54171693

About benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 54171693) has the molecular formula C28H33F2N3O6 and a molecular weight of 545.58 g/mol. Its IUPAC name is benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 54171693
• Molecular Formula: C28H33F2N3O6
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.23
• IUPAC Name: benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)C(F)(F)C(=O)NCC(O)c1ccccc1
• InChI: InChI=1S/C28H33F2N3O6/c1-18(2)23(24(35)28(29,30)26(37)31-16-22(34)20-12-7-4-8-13-20)32-25(36)21-14-9-15-33(21)27(38)39-17-19-10-5-3-6-11-19/h3-8,10-13,18,21-23,34H,9,14-17H2,1-2H3,(H,31,37)(H,32,36)
• InChIKey: OVMFUZSXIDQFLD-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 54171693) is benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)C(F)(F)C(=O)NCC(O)c1ccccc1.

What is the InChIKey of benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is OVMFUZSXIDQFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O6/c1-18(2)23(24(35)28(29,30)26(37)31-16-22(34)20-12-7-4-8-13-20)32-25(36)21-14-9-15-33(21)27(38)39-17-19-10-5-3-6-11-19/h3-8,10-13,18,21-23,34H,9,14-17H2,1-2H3,(H,31,37)(H,32,36).

What are the key properties of benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 545.58 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54171693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).