1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid

C11H9NO5 — CID 82476080

IUPAC1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C11H9NO5/c13-10-7(11(14)15)4-12(10)6-1-2-8-9(3-6)17-5-16-8/h1-3,7H,4-5H2,(H,14,15)
InChIKeyKGMOHDXUJPBOGW-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.46
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid

1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid (PubChem CID 82476080) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
PubChem CID82476080
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C11H9NO5/c13-10-7(11(14)15)4-12(10)6-1-2-8-9(3-6)17-5-16-8/h1-3,7H,4-5H2,(H,14,15)
InChIKeyKGMOHDXUJPBOGW-UHFFFAOYSA-N
XLogP0.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-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

Related Compounds

1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82489526
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124762748
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053
1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione
CID 117026437
1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one
CID 24716105
(3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 93322496

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid (CID 82476080) is 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid is O=C(O)C1CN(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid?
The InChIKey is KGMOHDXUJPBOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c13-10-7(11(14)15)4-12(10)6-1-2-8-9(3-6)17-5-16-8/h1-3,7H,4-5H2,(H,14,15).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid is sourced from PubChem (CID 82476080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).