1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate

C22H25NO10 — CID 122671281

IUPAC1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate
SMILESCC(=O)OC(CC(=O)O[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO10/c1-13(24)30-15(20(28)32-22(2,3)4)12-18(27)31-19(14-8-6-5-7-9-14)21(29)33-23-16(25)10-11-17(23)26/h5-9,15,19H,10-12H2,1-4H3/t15?,19-/m0/s1
InChIKeyFUYLJKSOKCTKPV-FUBQLUNQSA-N
MW463.44 g/mol
LogP1.54
Rot. Bonds8

About 1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate

1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate (PubChem CID 122671281) has the molecular formula C22H25NO10 and a molecular weight of 463.44 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate
PubChem CID122671281
Molecular FormulaC22H25NO10
Molecular Weight463.44 g/mol
Exact Mass463.15
IUPAC Name1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate
SMILESCC(=O)OC(CC(=O)O[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO10/c1-13(24)30-15(20(28)32-22(2,3)4)12-18(27)31-19(14-8-6-5-7-9-14)21(29)33-23-16(25)10-11-17(23)26/h5-9,15,19H,10-12H2,1-4H3/t15?,19-/m0/s1
InChIKeyFUYLJKSOKCTKPV-FUBQLUNQSA-N
XLogP1.54
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate (CID 122671281) is 1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate is CC(=O)OC(CC(=O)O[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate?
The InChIKey is FUYLJKSOKCTKPV-FUBQLUNQSA-N. The full InChI is InChI=1S/C22H25NO10/c1-13(24)30-15(20(28)32-22(2,3)4)12-18(27)31-19(14-8-6-5-7-9-14)21(29)33-23-16(25)10-11-17(23)26/h5-9,15,19H,10-12H2,1-4H3/t15?,19-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate?
1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate has a molecular weight of 463.44 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate is sourced from PubChem (CID 122671281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).