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

C₁₄H₂₁N₃O₅ — CID 134451516

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

Tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propanoate (PubChem CID 134451516) has the molecular formula C₁₄H₂₁N₃O₅ and a molecular weight of 311.34 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propanoate.

Molecular Properties

• Compound Name: Tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propanoate
• PubChem CID: 134451516
• Molecular Formula: C₁₄H₂₁N₃O₅
• Molecular Weight: 311.34 g/mol
• Exact Mass: 311.15
• IUPAC Name: tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propanoate
• SMILES: CC(C)(C)OC(=O)CCNC(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C14H21N3O5/c1-14(2,3)22-12(20)6-7-15-13(21)16-8-9-17-10(18)4-5-11(17)19/h4-5H,6-9H2,1-3H3,(H2,15,16,21)
• InChIKey: WKMSXYLGEOWQLS-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.34
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	2
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-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propanoate?

The IUPAC name of Tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propanoate (CID 134451516) is tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propanoate.

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

The canonical SMILES for Tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propanoate is CC(C)(C)OC(=O)CCNC(=O)NCCN1C(=O)C=CC1=O.

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

The InChIKey is WKMSXYLGEOWQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-14(2,3)22-12(20)6-7-15-13(21)16-8-9-17-10(18)4-5-11(17)19/h4-5H,6-9H2,1-3H3,(H2,15,16,21).

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

Tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propanoate has a molecular weight of 311.34 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propanoate is sourced from PubChem (CID 134451516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134451516 — identifiers, structure, computed properties (public domain)

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