1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one

C13H13NO3 — CID 126824922

IUPAC1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCC2(C1)Oc1ccccc1O2
InChIInChI=1S/C13H13NO3/c1-2-12(15)14-8-7-13(9-14)16-10-5-3-4-6-11(10)17-13/h2-6H,1,7-9H2
InChIKeyVZNVABRPAHVUPL-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.57
Rot. Bonds1

About 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one

1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one (PubChem CID 126824922) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one
PubChem CID126824922
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCC2(C1)Oc1ccccc1O2
InChIInChI=1S/C13H13NO3/c1-2-12(15)14-8-7-13(9-14)16-10-5-3-4-6-11(10)17-13/h2-6H,1,7-9H2
InChIKeyVZNVABRPAHVUPL-UHFFFAOYSA-N
XLogP1.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one?
The IUPAC name of 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one (CID 126824922) is 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one.
What is the SMILES notation for 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one?
The canonical SMILES for 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one is C=CC(=O)N1CCC2(C1)Oc1ccccc1O2.
What is the InChIKey of 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one?
The InChIKey is VZNVABRPAHVUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-12(15)14-8-7-13(9-14)16-10-5-3-4-6-11(10)17-13/h2-6H,1,7-9H2.
What are the key properties of 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one?
1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one has a molecular weight of 231.25 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one is sourced from PubChem (CID 126824922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).