Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate

C₁₃H₂₂N₂O₄ — CID 118687045

About Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate

Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate (PubChem CID 118687045) has the molecular formula C₁₃H₂₂N₂O₄ and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate.

Molecular Properties

• Compound Name: Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate
• PubChem CID: 118687045
• Molecular Formula: C₁₃H₂₂N₂O₄
• Molecular Weight: 270.33 g/mol
• Exact Mass: 270.16
• IUPAC Name: methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate
• SMILES: CCC/C(C)=C/C(=O)N(N)C(C(=O)OC)C1COC1
• InChI: InChI=1S/C13H22N2O4/c1-4-5-9(2)6-11(16)15(14)12(13(17)18-3)10-7-19-8-10/h6,10,12H,4-5,7-8,14H2,1-3H3/b9-6+
• InChIKey: BMPJWWUDICVJJJ-RMKNXTFCSA-N
• XLogP: 0.62
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.33
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate?

The IUPAC name of Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate (CID 118687045) is methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate.

What is the SMILES notation for Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate?

The canonical SMILES for Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate is CCC/C(C)=C/C(=O)N(N)C(C(=O)OC)C1COC1.

What is the InChIKey of Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate?

The InChIKey is BMPJWWUDICVJJJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-5-9(2)6-11(16)15(14)12(13(17)18-3)10-7-19-8-10/h6,10,12H,4-5,7-8,14H2,1-3H3/b9-6+.

What are the key properties of Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate?

Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate has a molecular weight of 270.33 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate is sourced from PubChem (CID 118687045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118687045 — identifiers, structure, computed properties (public domain)

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