[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

C25H30FN3O5 — CID 3948498

About [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (PubChem CID 3948498) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

Molecular Properties

• Compound Name: [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
• PubChem CID: 3948498
• Molecular Formula: C25H30FN3O5
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.22
• IUPAC Name: [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
• SMILES: CCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccccc2F)c1C
• InChI: InChI=1S/C25H30FN3O5/c1-6-34-25(33)20-14(2)18(15(3)27-20)22(30)19-21(16-10-7-8-11-17(16)26)29(24(32)23(19)31)13-9-12-28(4)5/h7-8,10-11,21,27,30H,6,9,12-13H2,1-5H3
• InChIKey: OTUGBJINQYRZAO-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 106.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (CID 3948498) is [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is CCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccccc2F)c1C.

What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The InChIKey is OTUGBJINQYRZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-6-34-25(33)20-14(2)18(15(3)27-20)22(30)19-21(16-10-7-8-11-17(16)26)29(24(32)23(19)31)13-9-12-28(4)5/h7-8,10-11,21,27,30H,6,9,12-13H2,1-5H3.

What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate has a molecular weight of 471.53 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is sourced from PubChem (CID 3948498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).