1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate

C15H15NO5 — CID 122482234

IUPAC1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccccc1)OCC1CCNC1=O
InChIInChI=1S/C15H15NO5/c17-13(20-10-11-8-9-16-15(11)19)6-7-14(18)21-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,16,19)/b7-6+
InChIKeySSPAGTAYAJIABM-VOTSOKGWSA-N
MW289.29 g/mol
LogP0.83
Rot. Bonds5

About 1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate

1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate (PubChem CID 122482234) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate
PubChem CID122482234
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccccc1)OCC1CCNC1=O
InChIInChI=1S/C15H15NO5/c17-13(20-10-11-8-9-16-15(11)19)6-7-14(18)21-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,16,19)/b7-6+
InChIKeySSPAGTAYAJIABM-VOTSOKGWSA-N
XLogP0.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate?
The IUPAC name of 1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate (CID 122482234) is 1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1ccccc1)OCC1CCNC1=O.
What is the InChIKey of 1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate?
The InChIKey is SSPAGTAYAJIABM-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15NO5/c17-13(20-10-11-8-9-16-15(11)19)6-7-14(18)21-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,16,19)/b7-6+.
What are the key properties of 1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate?
1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate has a molecular weight of 289.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate is sourced from PubChem (CID 122482234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).