[1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate

C₇H₁₁NO₄ — CID 19983289

About [1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate

[1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate (PubChem CID 19983289) has the molecular formula C₇H₁₁NO₄ and a molecular weight of 173.17 g/mol. Its IUPAC name is [1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate
• PubChem CID: 19983289
• Molecular Formula: C₇H₁₁NO₄
• Molecular Weight: 173.17 g/mol
• Exact Mass: 173.07
• IUPAC Name: [1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate
• SMILES: C=CC(=O)OC(C)C(=O)NCO
• InChI: InChI=1S/C7H11NO4/c1-3-6(10)12-5(2)7(11)8-4-9/h3,5,9H,1,4H2,2H3,(H,8,11)
• InChIKey: YCJBTJNDRGJFIP-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	173.17
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate?

The IUPAC name of [1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate (CID 19983289) is [1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate.

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

The canonical SMILES for [1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate is C=CC(=O)OC(C)C(=O)NCO.

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

The InChIKey is YCJBTJNDRGJFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-6(10)12-5(2)7(11)8-4-9/h3,5,9H,1,4H2,2H3,(H,8,11).

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

[1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate has a molecular weight of 173.17 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(hydroxymethylamino)-1-oxopropan-2-yl] prop-2-enoate is sourced from PubChem (CID 19983289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19983289 — identifiers, structure, computed properties (public domain)

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