1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid

C13H13NO5 — CID 2741832

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C13H13NO5/c15-12-5-8(13(16)17)7-14(12)9-1-2-10-11(6-9)19-4-3-18-10/h1-2,6,8H,3-5,7H2,(H,16,17)
InChIKeyWYAZIQJWTHGDFT-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.90
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 2741832) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID2741832
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C13H13NO5/c15-12-5-8(13(16)17)7-14(12)9-1-2-10-11(6-9)19-4-3-18-10/h1-2,6,8H,3-5,7H2,(H,16,17)
InChIKeyWYAZIQJWTHGDFT-UHFFFAOYSA-N
XLogP0.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 2741832) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WYAZIQJWTHGDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-12-5-8(13(16)17)7-14(12)9-1-2-10-11(6-9)19-4-3-18-10/h1-2,6,8H,3-5,7H2,(H,16,17).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2741832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).