2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate

C12H16N2O7 — CID 134600059

About 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate

2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate (PubChem CID 134600059) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate.

Molecular Properties

• Compound Name: 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate
• PubChem CID: 134600059
• Molecular Formula: C12H16N2O7
• Molecular Weight: 300.27 g/mol
• Exact Mass: 300.10
• IUPAC Name: 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate
• SMILES: O=C(CCN1C(=O)C=CC1=O)NCCOCCOC(=O)O
• InChI: InChI=1S/C12H16N2O7/c15-9(3-5-14-10(16)1-2-11(14)17)13-4-6-20-7-8-21-12(18)19/h1-2H,3-8H2,(H,13,15)(H,18,19)
• InChIKey: XCIJHCFOPVVFHA-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.27
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate?

The IUPAC name of 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate (CID 134600059) is 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate.

What is the SMILES notation for 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate?

The canonical SMILES for 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate is O=C(CCN1C(=O)C=CC1=O)NCCOCCOC(=O)O.

What is the InChIKey of 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate?

The InChIKey is XCIJHCFOPVVFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7/c15-9(3-5-14-10(16)1-2-11(14)17)13-4-6-20-7-8-21-12(18)19/h1-2H,3-8H2,(H,13,15)(H,18,19).

What are the key properties of 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate?

2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate has a molecular weight of 300.27 g/mol, XLogP of -0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate is sourced from PubChem (CID 134600059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).