Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate

C₁₄H₂₀N₂O₅ — CID 130246117

About Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate

Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate (PubChem CID 130246117) has the molecular formula C₁₄H₂₀N₂O₅ and a molecular weight of 296.32 g/mol. Its IUPAC name is tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate.

Molecular Properties

• Compound Name: Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate
• PubChem CID: 130246117
• Molecular Formula: C₁₄H₂₀N₂O₅
• Molecular Weight: 296.32 g/mol
• Exact Mass: 296.14
• IUPAC Name: tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate
• SMILES: CC(C)(C)OC(=O)CCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)6-8-15-10(17)7-9-16-11(18)4-5-12(16)19/h4-5H,6-9H2,1-3H3,(H,15,17)
• InChIKey: TXABNOUFPZYYTL-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.32
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate?

The IUPAC name of Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate (CID 130246117) is tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate.

What is the SMILES notation for Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate?

The canonical SMILES for Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate is CC(C)(C)OC(=O)CCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate?

The InChIKey is TXABNOUFPZYYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)6-8-15-10(17)7-9-16-11(18)4-5-12(16)19/h4-5H,6-9H2,1-3H3,(H,15,17).

What are the key properties of Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate?

Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate has a molecular weight of 296.32 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate is sourced from PubChem (CID 130246117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130246117 — identifiers, structure, computed properties (public domain)

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