Beta-Alanine, N-acryloyl-, butyl ester

C₁₀H₁₇NO₃ — CID 91692696

About Beta-Alanine, N-acryloyl-, butyl ester

Beta-Alanine, N-acryloyl-, butyl ester (PubChem CID 91692696) has the molecular formula C₁₀H₁₇NO₃ and a molecular weight of 199.25 g/mol. Its IUPAC name is butyl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

• Compound Name: Beta-Alanine, N-acryloyl-, butyl ester
• PubChem CID: 91692696
• Molecular Formula: C₁₀H₁₇NO₃
• Molecular Weight: 199.25 g/mol
• Exact Mass: 199.12
• IUPAC Name: butyl 3-(prop-2-enoylamino)propanoate
• SMILES: C=CC(=O)NCCC(=O)OCCCC
• InChI: InChI=1S/C10H17NO3/c1-3-5-8-14-10(13)6-7-11-9(12)4-2/h4H,2-3,5-8H2,1H3,(H,11,12)
• InChIKey: JPICICRJSFKZQY-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	199.25
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Beta-Alanine, N-acryloyl-, butyl ester?

The IUPAC name of Beta-Alanine, N-acryloyl-, butyl ester (CID 91692696) is butyl 3-(prop-2-enoylamino)propanoate.

What is the SMILES notation for Beta-Alanine, N-acryloyl-, butyl ester?

The canonical SMILES for Beta-Alanine, N-acryloyl-, butyl ester is C=CC(=O)NCCC(=O)OCCCC.

What is the InChIKey of Beta-Alanine, N-acryloyl-, butyl ester?

The InChIKey is JPICICRJSFKZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-5-8-14-10(13)6-7-11-9(12)4-2/h4H,2-3,5-8H2,1H3,(H,11,12).

What are the key properties of Beta-Alanine, N-acryloyl-, butyl ester?

Beta-Alanine, N-acryloyl-, butyl ester has a molecular weight of 199.25 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Beta-Alanine, N-acryloyl-, butyl ester is sourced from PubChem (CID 91692696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91692696 — identifiers, structure, computed properties (public domain)

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