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

C11H15NO5 — CID 90453498

IUPAC1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1CCCC1=O
InChIInChI=1S/C11H15NO5/c1-16-10(14)4-5-11(15)17-8-7-12-6-2-3-9(12)13/h4-5H,2-3,6-8H2,1H3/b5-4+
InChIKeyBWERDGOYZDAPOA-SNAWJCMRSA-N
MW241.24 g/mol
LogP-0.12
Rot. Bonds5

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

1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate (PubChem CID 90453498) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate
PubChem CID90453498
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1CCCC1=O
InChIInChI=1S/C11H15NO5/c1-16-10(14)4-5-11(15)17-8-7-12-6-2-3-9(12)13/h4-5H,2-3,6-8H2,1H3/b5-4+
InChIKeyBWERDGOYZDAPOA-SNAWJCMRSA-N
XLogP-0.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
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 1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate (CID 90453498) is 1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1CCCC1=O.
What is the InChIKey of 1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate?
The InChIKey is BWERDGOYZDAPOA-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H15NO5/c1-16-10(14)4-5-11(15)17-8-7-12-6-2-3-9(12)13/h4-5H,2-3,6-8H2,1H3/b5-4+.
What are the key properties of 1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate has a molecular weight of 241.24 g/mol, XLogP of -0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 90453498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).