methyl 3-(1,3-benzodioxol-5-yl)propanoate

C11H12O4 — CID 10081775

IUPACmethyl 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2,4,6H,3,5,7H2,1H3
InChIKeyGJIGKHHYGKPZAK-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.52
Rot. Bonds3

About methyl 3-(1,3-benzodioxol-5-yl)propanoate

methyl 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 10081775) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID10081775
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2,4,6H,3,5,7H2,1H3
InChIKeyGJIGKHHYGKPZAK-UHFFFAOYSA-N
XLogP1.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(1,3-benzodioxol-5-yl)propanoate 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-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
methyl 6-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111380111
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate
CID 54082190
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)propanoate (CID 10081775) is methyl 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)propanoate is COC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is GJIGKHHYGKPZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2,4,6H,3,5,7H2,1H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)propanoate?
methyl 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 208.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 10081775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).