Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate

C₂₄H₄₁NO₆ — CID 153225984

About Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate

Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 153225984) has the molecular formula C₂₄H₄₁NO₆ and a molecular weight of 439.59 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 153225984
• Molecular Formula: C₂₄H₄₁NO₆
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.29
• IUPAC Name: methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: C=CCCC(C)C[C@@H](CC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC
• InChI: InChI=1S/C24H41NO6/c1-8-10-11-16(3)12-17(9-2)19(14-21(27)31-24(4,5)6)22(28)25-15-18(26)13-20(25)23(29)30-7/h8,16-20,26H,1,9-15H2,2-7H3/t16?,17-,18-,19+,20+/m1/s1
• InChIKey: WOPMGEBWOUZKHA-YLJOHRSJSA-N
• XLogP: 3.49
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 153225984) is methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate is C=CCCC(C)C[C@@H](CC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.

What is the InChIKey of Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is WOPMGEBWOUZKHA-YLJOHRSJSA-N. The full InChI is InChI=1S/C24H41NO6/c1-8-10-11-16(3)12-17(9-2)19(14-21(27)31-24(4,5)6)22(28)25-15-18(26)13-20(25)23(29)30-7/h8,16-20,26H,1,9-15H2,2-7H3/t16?,17-,18-,19+,20+/m1/s1.

What are the key properties of Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 439.59 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 153225984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153225984 — identifiers, structure, computed properties (public domain)

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