[ethoxycarbonyl(propyl)amino] benzoate

C₁₃H₁₇NO₄ — CID 91465918

About [ethoxycarbonyl(propyl)amino] benzoate

[ethoxycarbonyl(propyl)amino] benzoate (PubChem CID 91465918) has the molecular formula C₁₃H₁₇NO₄ and a molecular weight of 251.28 g/mol. Its IUPAC name is [ethoxycarbonyl(propyl)amino] benzoate.

Molecular Properties

• Compound Name: [ethoxycarbonyl(propyl)amino] benzoate
• PubChem CID: 91465918
• Molecular Formula: C₁₃H₁₇NO₄
• Molecular Weight: 251.28 g/mol
• Exact Mass: 251.12
• IUPAC Name: [ethoxycarbonyl(propyl)amino] benzoate
• SMILES: CCCN(OC(=O)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C13H17NO4/c1-3-10-14(13(16)17-4-2)18-12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
• InChIKey: VRPZPMJASWMKTA-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.28
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [ethoxycarbonyl(propyl)amino] benzoate?

The IUPAC name of [ethoxycarbonyl(propyl)amino] benzoate (CID 91465918) is [ethoxycarbonyl(propyl)amino] benzoate.

What is the SMILES notation for [ethoxycarbonyl(propyl)amino] benzoate?

The canonical SMILES for [ethoxycarbonyl(propyl)amino] benzoate is CCCN(OC(=O)c1ccccc1)C(=O)OCC.

What is the InChIKey of [ethoxycarbonyl(propyl)amino] benzoate?

The InChIKey is VRPZPMJASWMKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-10-14(13(16)17-4-2)18-12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.

What are the key properties of [ethoxycarbonyl(propyl)amino] benzoate?

[ethoxycarbonyl(propyl)amino] benzoate has a molecular weight of 251.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [ethoxycarbonyl(propyl)amino] benzoate is sourced from PubChem (CID 91465918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91465918 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.