ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate

C17H21NO3 — CID 134947196

IUPACethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate
SMILESC=C(CC(=O)OCC)C1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H21NO3/c1-3-21-17(20)11-13(2)15-9-10-16(19)18(15)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-12H2,1H3
InChIKeyCOEVOEMPHNPYJZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds6

About ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate

ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate (PubChem CID 134947196) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate
PubChem CID134947196
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate
SMILESC=C(CC(=O)OCC)C1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H21NO3/c1-3-21-17(20)11-13(2)15-9-10-16(19)18(15)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-12H2,1H3
InChIKeyCOEVOEMPHNPYJZ-UHFFFAOYSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate?
The IUPAC name of ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate (CID 134947196) is ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate.
What is the SMILES notation for ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate?
The canonical SMILES for ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate is C=C(CC(=O)OCC)C1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate?
The InChIKey is COEVOEMPHNPYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-21-17(20)11-13(2)15-9-10-16(19)18(15)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-12H2,1H3.
What are the key properties of ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate?
ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate has a molecular weight of 287.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)but-3-enoate is sourced from PubChem (CID 134947196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).