[1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate

C₁₁H₁₉NO₃ — CID 21467743

About [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate

[1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate (PubChem CID 21467743) has the molecular formula C₁₁H₁₉NO₃ and a molecular weight of 213.28 g/mol. Its IUPAC name is [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate
• PubChem CID: 21467743
• Molecular Formula: C₁₁H₁₉NO₃
• Molecular Weight: 213.28 g/mol
• Exact Mass: 213.14
• IUPAC Name: [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)C(=O)NCCCC
• InChI: InChI=1S/C11H19NO3/c1-5-6-7-12-10(13)9(4)15-11(14)8(2)3/h9H,2,5-7H2,1,3-4H3,(H,12,13)
• InChIKey: BLIATBXQXNDBPW-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	213.28
LogP ≤ 5	1.41
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 [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate?

The IUPAC name of [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate (CID 21467743) is [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate?

The canonical SMILES for [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)NCCCC.

What is the InChIKey of [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate?

The InChIKey is BLIATBXQXNDBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-6-7-12-10(13)9(4)15-11(14)8(2)3/h9H,2,5-7H2,1,3-4H3,(H,12,13).

What are the key properties of [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate?

[1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(butylamino)-1-oxopropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 21467743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21467743 — identifiers, structure, computed properties (public domain)

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