Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate

C₁₂H₂₀N₂O₃ — CID 167508983

About Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate

Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate (PubChem CID 167508983) has the molecular formula C₁₂H₂₀N₂O₃ and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate
• PubChem CID: 167508983
• Molecular Formula: C₁₂H₂₀N₂O₃
• Molecular Weight: 240.30 g/mol
• Exact Mass: 240.15
• IUPAC Name: methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate
• SMILES: COC(=O)C(C)(C)NC(=O)/C=C1\CC[C@H](C)N1
• InChI: InChI=1S/C12H20N2O3/c1-8-5-6-9(13-8)7-10(15)14-12(2,3)11(16)17-4/h7-8,13H,5-6H2,1-4H3,(H,14,15)/b9-7+/t8-/m0/s1
• InChIKey: PJDPAMSHSLZKJK-INTFFVIUSA-N
• XLogP: 0.71
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.30
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate?

The IUPAC name of Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate (CID 167508983) is methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate.

What is the SMILES notation for Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate?

The canonical SMILES for Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)/C=C1\CC[C@H](C)N1.

What is the InChIKey of Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate?

The InChIKey is PJDPAMSHSLZKJK-INTFFVIUSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8-5-6-9(13-8)7-10(15)14-12(2,3)11(16)17-4/h7-8,13H,5-6H2,1-4H3,(H,14,15)/b9-7+/t8-/m0/s1.

What are the key properties of Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate?

Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate has a molecular weight of 240.30 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate is sourced from PubChem (CID 167508983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167508983 — identifiers, structure, computed properties (public domain)

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