2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone

C13H15NO4 — CID 6458739

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C13H15NO4/c15-13(14-5-1-2-6-14)8-16-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,1-2,5-6,8-9H2
InChIKeyHNEYKBSCAKMRCL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.42
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone

2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone (PubChem CID 6458739) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
PubChem CID6458739
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C13H15NO4/c15-13(14-5-1-2-6-14)8-16-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,1-2,5-6,8-9H2
InChIKeyHNEYKBSCAKMRCL-UHFFFAOYSA-N
XLogP1.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yloxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 17310233
2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97120746
2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 17310271
1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 4826965
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354
2-(1,3-benzodioxol-5-yloxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 94283082
2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-1-morpholin-4-ylethanone
CID 63096969
N,2-bis(1,3-benzodioxol-5-yloxy)acetamide
CID 158353921
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-benzodioxole-5-carboxamide
CID 992710

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone (CID 6458739) is 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone is O=C(COc1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is HNEYKBSCAKMRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(14-5-1-2-6-14)8-16-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,1-2,5-6,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone?
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone has a molecular weight of 249.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 6458739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).