3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid

C11H12O4 — CID 19614615

IUPAC3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C11H12O4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7H,4,6H2,1H3,(H,12,13)
InChIKeyDBXAHUCZEXVUKS-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.68
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid (PubChem CID 19614615) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
PubChem CID19614615
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C11H12O4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7H,4,6H2,1H3,(H,12,13)
InChIKeyDBXAHUCZEXVUKS-UHFFFAOYSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate
CID 23250622
(2S)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-methylpropanamide
CID 166443374
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
CID 14583727
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid (CID 19614615) is 3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid is CC(Cc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid?
The InChIKey is DBXAHUCZEXVUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7H,4,6H2,1H3,(H,12,13).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid?
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 19614615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).