[2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

C29H39N3O5 — CID 3994914

About [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

[2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (PubChem CID 3994914) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

Molecular Properties

• Compound Name: [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
• PubChem CID: 3994914
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
• SMILES: CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H39N3O5/c1-9-31(10-2)15-16-32-24(19-11-13-20(14-12-19)29(5,6)7)22(26(34)27(32)35)25(33)21-17(3)23(28(36)37-8)30-18(21)4/h11-14,24,30,33H,9-10,15-16H2,1-8H3
• InChIKey: UUXLETNJIBFFGF-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 106.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	1.86
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 [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The IUPAC name of [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (CID 3994914) is [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

What is the SMILES notation for [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The canonical SMILES for [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The InChIKey is UUXLETNJIBFFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-9-31(10-2)15-16-32-24(19-11-13-20(14-12-19)29(5,6)7)22(26(34)27(32)35)25(33)21-17(3)23(28(36)37-8)30-18(21)4/h11-14,24,30,33H,9-10,15-16H2,1-8H3.

What are the key properties of [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

[2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate has a molecular weight of 509.65 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butylphenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is sourced from PubChem (CID 3994914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).