Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate

C₁₃H₂₇NO₅ — CID 156780297

About Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate

Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate (PubChem CID 156780297) has the molecular formula C₁₃H₂₇NO₅ and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate.

Molecular Properties

• Compound Name: Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate
• PubChem CID: 156780297
• Molecular Formula: C₁₃H₂₇NO₅
• Molecular Weight: 277.36 g/mol
• Exact Mass: 277.19
• IUPAC Name: tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate
• SMILES: CCOCCOC(N)COCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H27NO5/c1-5-16-8-9-18-11(14)10-17-7-6-12(15)19-13(2,3)4/h11H,5-10,14H2,1-4H3
• InChIKey: KOPQWYRLWFYDJB-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 80.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.36
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate?

The IUPAC name of Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate (CID 156780297) is tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate.

What is the SMILES notation for Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate?

The canonical SMILES for Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate is CCOCCOC(N)COCCC(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate?

The InChIKey is KOPQWYRLWFYDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5/c1-5-16-8-9-18-11(14)10-17-7-6-12(15)19-13(2,3)4/h11H,5-10,14H2,1-4H3.

What are the key properties of Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate?

Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate has a molecular weight of 277.36 g/mol, XLogP of 1.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate is sourced from PubChem (CID 156780297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156780297 — identifiers, structure, computed properties (public domain)

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