Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate

C₁₀H₁₇NO₃ — CID 139498819

About Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate

Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate (PubChem CID 139498819) has the molecular formula C₁₀H₁₇NO₃ and a molecular weight of 199.25 g/mol. Its IUPAC name is ethyl 3-methyl-2-(prop-2-enoylamino)butanoate.

Molecular Properties

• Compound Name: Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate
• PubChem CID: 139498819
• Molecular Formula: C₁₀H₁₇NO₃
• Molecular Weight: 199.25 g/mol
• Exact Mass: 199.12
• IUPAC Name: ethyl 3-methyl-2-(prop-2-enoylamino)butanoate
• SMILES: C=CC(=O)NC(C(=O)OCC)C(C)C
• InChI: InChI=1S/C10H17NO3/c1-5-8(12)11-9(7(3)4)10(13)14-6-2/h5,7,9H,1,6H2,2-4H3,(H,11,12)
• InChIKey: HSELISXDTNHCNG-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	199.25
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate?

The IUPAC name of Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate (CID 139498819) is ethyl 3-methyl-2-(prop-2-enoylamino)butanoate.

What is the SMILES notation for Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate?

The canonical SMILES for Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate is C=CC(=O)NC(C(=O)OCC)C(C)C.

What is the InChIKey of Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate?

The InChIKey is HSELISXDTNHCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-8(12)11-9(7(3)4)10(13)14-6-2/h5,7,9H,1,6H2,2-4H3,(H,11,12).

What are the key properties of Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate?

Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate has a molecular weight of 199.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 139498819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139498819 — identifiers, structure, computed properties (public domain)

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