(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate

C24H23N3O12 — CID 134502036

About (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate

(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate (PubChem CID 134502036) has the molecular formula C24H23N3O12 and a molecular weight of 545.46 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate.

Molecular Properties

• Compound Name: (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate
• PubChem CID: 134502036
• Molecular Formula: C24H23N3O12
• Molecular Weight: 545.46 g/mol
• Exact Mass: 545.13
• IUPAC Name: (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate
• SMILES: O=C(Cc1cc(CC(=O)ON2C(=O)CCC2=O)cc(CC(=O)ON2C(=O)CCC2O)c1)ON1C(=O)CCC1=O
• InChI: InChI=1S/C24H23N3O12/c28-16-1-2-17(29)25(16)37-22(34)10-13-7-14(11-23(35)38-26-18(30)3-4-19(26)31)9-15(8-13)12-24(36)39-27-20(32)5-6-21(27)33/h7-9,16,28H,1-6,10-12H2
• InChIKey: MSYWEBQEACZMPL-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 194.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate?

The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate (CID 134502036) is (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate.

What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate?

The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate is O=C(Cc1cc(CC(=O)ON2C(=O)CCC2=O)cc(CC(=O)ON2C(=O)CCC2O)c1)ON1C(=O)CCC1=O.

What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate?

The InChIKey is MSYWEBQEACZMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O12/c28-16-1-2-17(29)25(16)37-22(34)10-13-7-14(11-23(35)38-26-18(30)3-4-19(26)31)9-15(8-13)12-24(36)39-27-20(32)5-6-21(27)33/h7-9,16,28H,1-6,10-12H2.

What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate?

(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate has a molecular weight of 545.46 g/mol, XLogP of -1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate is sourced from PubChem (CID 134502036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).