[3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate

C30H35F2N3O7 — CID 143058233

About [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate

[3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate (PubChem CID 143058233) has the molecular formula C30H35F2N3O7 and a molecular weight of 587.62 g/mol. Its IUPAC name is [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate.

Molecular Properties

• Compound Name: [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate
• PubChem CID: 143058233
• Molecular Formula: C30H35F2N3O7
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.24
• IUPAC Name: [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate
• SMILES: CC(=O)Oc1cc(C)cc(C(=O)NC(Cc2ccccc2)C(OC(C)=O)C(=O)N2CC(F)(F)C(C)(C)C2C(N)=O)c1C
• InChI: InChI=1S/C30H35F2N3O7/c1-16-12-21(17(2)23(13-16)41-18(3)36)27(39)34-22(14-20-10-8-7-9-11-20)24(42-19(4)37)28(40)35-15-30(31,32)29(5,6)25(35)26(33)38/h7-13,22,24-25H,14-15H2,1-6H3,(H2,33,38)(H,34,39)
• InChIKey: WAOQRYPSJNCJBD-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 145.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate?

The IUPAC name of [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate (CID 143058233) is [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate.

What is the SMILES notation for [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate?

The canonical SMILES for [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate is CC(=O)Oc1cc(C)cc(C(=O)NC(Cc2ccccc2)C(OC(C)=O)C(=O)N2CC(F)(F)C(C)(C)C2C(N)=O)c1C.

What is the InChIKey of [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate?

The InChIKey is WAOQRYPSJNCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O7/c1-16-12-21(17(2)23(13-16)41-18(3)36)27(39)34-22(14-20-10-8-7-9-11-20)24(42-19(4)37)28(40)35-15-30(31,32)29(5,6)25(35)26(33)38/h7-13,22,24-25H,14-15H2,1-6H3,(H2,33,38)(H,34,39).

What are the key properties of [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate?

[3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate has a molecular weight of 587.62 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-acetyloxy-4-(2-carbamoyl-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate is sourced from PubChem (CID 143058233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).