Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate

C₁₀H₁₉NO₂ — CID 154721242

About Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate

Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate (PubChem CID 154721242) has the molecular formula C₁₀H₁₉NO₂ and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate.

Molecular Properties

• Compound Name: Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate
• PubChem CID: 154721242
• Molecular Formula: C₁₀H₁₉NO₂
• Molecular Weight: 185.27 g/mol
• Exact Mass: 185.14
• IUPAC Name: methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate
• SMILES: CC/C=C/[C@H](CC)NCC(=O)OC
• InChI: InChI=1S/C10H19NO2/c1-4-6-7-9(5-2)11-8-10(12)13-3/h6-7,9,11H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1
• InChIKey: RZHKDKRBBOMEGK-UCUJLANTSA-N
• XLogP: 1.49
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	185.27
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate?

The IUPAC name of Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate (CID 154721242) is methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate.

What is the SMILES notation for Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate?

The canonical SMILES for Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate is CC/C=C/[C@H](CC)NCC(=O)OC.

What is the InChIKey of Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate?

The InChIKey is RZHKDKRBBOMEGK-UCUJLANTSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-6-7-9(5-2)11-8-10(12)13-3/h6-7,9,11H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1.

What are the key properties of Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate?

Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate has a molecular weight of 185.27 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate is sourced from PubChem (CID 154721242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154721242 — identifiers, structure, computed properties (public domain)

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