4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate

C11H15NO5 — CID 122480504

IUPAC4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate
SMILESCCN1C(=O)CCC1OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C11H15NO5/c1-3-12-8(13)4-5-9(12)17-11(15)7-6-10(14)16-2/h6-7,9H,3-5H2,1-2H3/b7-6+
InChIKeyKMCITCIHRPARBG-VOTSOKGWSA-N
MW241.24 g/mol
LogP0.23
Rot. Bonds4

About 4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate

4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate (PubChem CID 122480504) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate
PubChem CID122480504
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate
SMILESCCN1C(=O)CCC1OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C11H15NO5/c1-3-12-8(13)4-5-9(12)17-11(15)7-6-10(14)16-2/h6-7,9H,3-5H2,1-2H3/b7-6+
InChIKeyKMCITCIHRPARBG-VOTSOKGWSA-N
XLogP0.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.23
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 4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate (CID 122480504) is 4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate is CCN1C(=O)CCC1OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate?
The InChIKey is KMCITCIHRPARBG-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H15NO5/c1-3-12-8(13)4-5-9(12)17-11(15)7-6-10(14)16-2/h6-7,9H,3-5H2,1-2H3/b7-6+.
What are the key properties of 4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate?
4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate has a molecular weight of 241.24 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122480504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).