1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate

C20H29NO11 — CID 122671163

About 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate

1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate (PubChem CID 122671163) has the molecular formula C20H29NO11 and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate
• PubChem CID: 122671163
• Molecular Formula: C20H29NO11
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.17
• IUPAC Name: 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate
• SMILES: C[C@H](OC(=O)OC(C)(C)C)C(=O)O[C@@H](CC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H29NO11/c1-11(28-18(27)31-20(5,6)7)16(25)29-12(17(26)30-19(2,3)4)10-15(24)32-21-13(22)8-9-14(21)23/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1
• InChIKey: IVQQQOUDYKPXHU-RYUDHWBXSA-N
• XLogP: 1.58
• TPSA: 151.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate?

The IUPAC name of 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate (CID 122671163) is 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate.

What is the SMILES notation for 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate?

The canonical SMILES for 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate is C[C@H](OC(=O)OC(C)(C)C)C(=O)O[C@@H](CC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate?

The InChIKey is IVQQQOUDYKPXHU-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H29NO11/c1-11(28-18(27)31-20(5,6)7)16(25)29-12(17(26)30-19(2,3)4)10-15(24)32-21-13(22)8-9-14(21)23/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1.

What are the key properties of 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate?

1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate has a molecular weight of 459.45 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate is sourced from PubChem (CID 122671163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).