1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate

C19H25NO12 — CID 122670909

About 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate

1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate (PubChem CID 122670909) has the molecular formula C19H25NO12 and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate.

Molecular Properties

• Compound Name: 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate
• PubChem CID: 122670909
• Molecular Formula: C19H25NO12
• Molecular Weight: 459.40 g/mol
• Exact Mass: 459.14
• IUPAC Name: 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate
• SMILES: CC(=O)OC(C(=O)O[C@H](C)C(=O)OC(C)(C)C)[C@@H](OC(C)=O)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C19H25NO12/c1-9(16(25)31-19(4,5)6)28-17(26)14(29-10(2)21)15(30-11(3)22)18(27)32-20-12(23)7-8-13(20)24/h9,14-15H,7-8H2,1-6H3/t9-,14?,15-/m1/s1
• InChIKey: GMHCSZYOZXHCKU-PAJXMYROSA-N
• XLogP: -0.27
• TPSA: 168.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.40
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate?

The IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate (CID 122670909) is 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate.

What is the SMILES notation for 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate?

The canonical SMILES for 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate is CC(=O)OC(C(=O)O[C@H](C)C(=O)OC(C)(C)C)[C@@H](OC(C)=O)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate?

The InChIKey is GMHCSZYOZXHCKU-PAJXMYROSA-N. The full InChI is InChI=1S/C19H25NO12/c1-9(16(25)31-19(4,5)6)28-17(26)14(29-10(2)21)15(30-11(3)22)18(27)32-20-12(23)7-8-13(20)24/h9,14-15H,7-8H2,1-6H3/t9-,14?,15-/m1/s1.

What are the key properties of 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate?

1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate has a molecular weight of 459.40 g/mol, XLogP of -0.27, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate is sourced from PubChem (CID 122670909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).