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

C16H17NO5 — CID 122482247

IUPAC4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC1CCNC1=O)OCc1ccccc1
InChIInChI=1S/C16H17NO5/c18-14(21-10-12-4-2-1-3-5-12)6-7-15(19)22-11-13-8-9-17-16(13)20/h1-7,13H,8-11H2,(H,17,20)/b7-6+
InChIKeyUZFVWONLHJQDNW-VOTSOKGWSA-N
MW303.31 g/mol
LogP0.97
Rot. Bonds6

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

4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate (PubChem CID 122482247) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate
PubChem CID122482247
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC1CCNC1=O)OCc1ccccc1
InChIInChI=1S/C16H17NO5/c18-14(21-10-12-4-2-1-3-5-12)6-7-15(19)22-11-13-8-9-17-16(13)20/h1-7,13H,8-11H2,(H,17,20)/b7-6+
InChIKeyUZFVWONLHJQDNW-VOTSOKGWSA-N
XLogP0.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate (CID 122482247) is 4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCC1CCNC1=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate?
The InChIKey is UZFVWONLHJQDNW-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H17NO5/c18-14(21-10-12-4-2-1-3-5-12)6-7-15(19)22-11-13-8-9-17-16(13)20/h1-7,13H,8-11H2,(H,17,20)/b7-6+.
What are the key properties of 4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate?
4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate has a molecular weight of 303.31 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122482247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).