Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate

C₁₆H₂₃NO₄ — CID 15429947

About Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate

Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate (PubChem CID 15429947) has the molecular formula C₁₆H₂₃NO₄ and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate.

Molecular Properties

• Compound Name: Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
• PubChem CID: 15429947
• Molecular Formula: C₁₆H₂₃NO₄
• Molecular Weight: 293.36 g/mol
• Exact Mass: 293.16
• IUPAC Name: methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
• SMILES: COC(=O)C(C)(C)[C@@H]1C=C[C@H]([C@@H]2CC(=O)N(C)C2=O)CC1
• InChI: InChI=1S/C16H23NO4/c1-16(2,15(20)21-4)11-7-5-10(6-8-11)12-9-13(18)17(3)14(12)19/h5,7,10-12H,6,8-9H2,1-4H3/t10-,11+,12-/m0/s1
• InChIKey: FRYITIWALNCBLB-TUAOUCFPSA-N
• XLogP: 1.77
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.36
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate?

The IUPAC name of Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate (CID 15429947) is methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate.

What is the SMILES notation for Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate?

The canonical SMILES for Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate is COC(=O)C(C)(C)[C@@H]1C=C[C@H]([C@@H]2CC(=O)N(C)C2=O)CC1.

What is the InChIKey of Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate?

The InChIKey is FRYITIWALNCBLB-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,15(20)21-4)11-7-5-10(6-8-11)12-9-13(18)17(3)14(12)19/h5,7,10-12H,6,8-9H2,1-4H3/t10-,11+,12-/m0/s1.

What are the key properties of Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate?

Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate has a molecular weight of 293.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate is sourced from PubChem (CID 15429947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15429947 — identifiers, structure, computed properties (public domain)

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