bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate

C16H22N2O6 — CID 77177123

IUPACbis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate
SMILESO=C(C=CC(=O)OCCN1CCCC1=O)OCCN1CCCC1=O
InChIInChI=1S/C16H22N2O6/c19-13-3-1-7-17(13)9-11-23-15(21)5-6-16(22)24-12-10-18-8-2-4-14(18)20/h5-6H,1-4,7-12H2
InChIKeyLILQDFRNAOCQHA-UHFFFAOYSA-N
MW338.36 g/mol
LogP-0.13
Rot. Bonds8

About bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate

bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate (PubChem CID 77177123) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate.

Molecular Properties

Compound Namebis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate
PubChem CID77177123
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Namebis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate
SMILESO=C(C=CC(=O)OCCN1CCCC1=O)OCCN1CCCC1=O
InChIInChI=1S/C16H22N2O6/c19-13-3-1-7-17(13)9-11-23-15(21)5-6-16(22)24-12-10-18-8-2-4-14(18)20/h5-6H,1-4,7-12H2
InChIKeyLILQDFRNAOCQHA-UHFFFAOYSA-N
XLogP-0.13
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate?
The IUPAC name of bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate (CID 77177123) is bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate.
What is the SMILES notation for bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate?
The canonical SMILES for bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate is O=C(C=CC(=O)OCCN1CCCC1=O)OCCN1CCCC1=O.
What is the InChIKey of bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate?
The InChIKey is LILQDFRNAOCQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c19-13-3-1-7-17(13)9-11-23-15(21)5-6-16(22)24-12-10-18-8-2-4-14(18)20/h5-6H,1-4,7-12H2.
What are the key properties of bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate?
bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate has a molecular weight of 338.36 g/mol, XLogP of -0.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate is sourced from PubChem (CID 77177123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).