propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate

C11H15NO4 — CID 123840950

IUPACpropan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate
SMILESCC(C)OC(=O)C=CC(=O)N1CCCC1=O
InChIInChI=1S/C11H15NO4/c1-8(2)16-11(15)6-5-10(14)12-7-3-4-9(12)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyFQMZDRDCPDHJMT-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.64
Rot. Bonds3

About propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate

propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate (PubChem CID 123840950) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate
PubChem CID123840950
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namepropan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate
SMILESCC(C)OC(=O)C=CC(=O)N1CCCC1=O
InChIInChI=1S/C11H15NO4/c1-8(2)16-11(15)6-5-10(14)12-7-3-4-9(12)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyFQMZDRDCPDHJMT-UHFFFAOYSA-N
XLogP0.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate?
The IUPAC name of propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate (CID 123840950) is propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate is CC(C)OC(=O)C=CC(=O)N1CCCC1=O.
What is the InChIKey of propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate?
The InChIKey is FQMZDRDCPDHJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-8(2)16-11(15)6-5-10(14)12-7-3-4-9(12)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate?
propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate has a molecular weight of 225.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 123840950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).