4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

C16H15NO6 — CID 122482294

IUPAC4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H15NO6/c1-22-14(19)7-8-15(20)23-12-9-13(18)17(16(12)21)10-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3/b8-7+/t12-/m0/s1
InChIKeySJMHFUKZRSXGPJ-GUOLPTJISA-N
MW317.30 g/mol
LogP0.59
Rot. Bonds5

About 4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122482294) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122482294
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H15NO6/c1-22-14(19)7-8-15(20)23-12-9-13(18)17(16(12)21)10-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3/b8-7+/t12-/m0/s1
InChIKeySJMHFUKZRSXGPJ-GUOLPTJISA-N
XLogP0.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 122482294) is 4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)O[C@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is SJMHFUKZRSXGPJ-GUOLPTJISA-N. The full InChI is InChI=1S/C16H15NO6/c1-22-14(19)7-8-15(20)23-12-9-13(18)17(16(12)21)10-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3/b8-7+/t12-/m0/s1.
What are the key properties of 4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 317.30 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122482294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).