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

C11H15NO5 — CID 129058726

IUPAC1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC[C@@H]1CCNC1=O
InChIInChI=1S/C11H15NO5/c1-2-16-9(13)3-4-10(14)17-7-8-5-6-12-11(8)15/h3-4,8H,2,5-7H2,1H3,(H,12,15)/b4-3+/t8-/m0/s1
InChIKeyZVMGIWDVJJXCEI-RTMURIBGSA-N
MW241.24 g/mol
LogP-0.22
Rot. Bonds5

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

1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate (PubChem CID 129058726) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate
PubChem CID129058726
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC[C@@H]1CCNC1=O
InChIInChI=1S/C11H15NO5/c1-2-16-9(13)3-4-10(14)17-7-8-5-6-12-11(8)15/h3-4,8H,2,5-7H2,1H3,(H,12,15)/b4-3+/t8-/m0/s1
InChIKeyZVMGIWDVJJXCEI-RTMURIBGSA-N
XLogP-0.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.22
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 1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate (CID 129058726) is 1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OC[C@@H]1CCNC1=O.
What is the InChIKey of 1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate?
The InChIKey is ZVMGIWDVJJXCEI-RTMURIBGSA-N. The full InChI is InChI=1S/C11H15NO5/c1-2-16-9(13)3-4-10(14)17-7-8-5-6-12-11(8)15/h3-4,8H,2,5-7H2,1H3,(H,12,15)/b4-3+/t8-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate has a molecular weight of 241.24 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 129058726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).