ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate

C13H21NO3 — CID 104511107

IUPACethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate
SMILESCCCC1CC(=O)N(C/C=C/C(=O)OCC)C1
InChIInChI=1S/C13H21NO3/c1-3-6-11-9-12(15)14(10-11)8-5-7-13(16)17-4-2/h5,7,11H,3-4,6,8-10H2,1-2H3/b7-5+
InChIKeyCBOZWNSUXDLPCJ-FNORWQNLSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds6

About ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate

ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate (PubChem CID 104511107) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate
PubChem CID104511107
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate
SMILESCCCC1CC(=O)N(C/C=C/C(=O)OCC)C1
InChIInChI=1S/C13H21NO3/c1-3-6-11-9-12(15)14(10-11)8-5-7-13(16)17-4-2/h5,7,11H,3-4,6,8-10H2,1-2H3/b7-5+
InChIKeyCBOZWNSUXDLPCJ-FNORWQNLSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate (CID 104511107) is ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate is CCCC1CC(=O)N(C/C=C/C(=O)OCC)C1.
What is the InChIKey of ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate?
The InChIKey is CBOZWNSUXDLPCJ-FNORWQNLSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-6-11-9-12(15)14(10-11)8-5-7-13(16)17-4-2/h5,7,11H,3-4,6,8-10H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate?
ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 104511107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).