methyl 2-(1,3-benzodioxol-2-yl)propanoate

C11H12O4 — CID 12637522

IUPACmethyl 2-(1,3-benzodioxol-2-yl)propanoate
SMILESCOC(=O)C(C)C1Oc2ccccc2O1
InChIInChI=1S/C11H12O4/c1-7(10(12)13-2)11-14-8-5-3-4-6-9(8)15-11/h3-7,11H,1-2H3
InChIKeyJNPZMJBKZFAKIT-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.59
Rot. Bonds2

About methyl 2-(1,3-benzodioxol-2-yl)propanoate

methyl 2-(1,3-benzodioxol-2-yl)propanoate (PubChem CID 12637522) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-2-yl)propanoate
PubChem CID12637522
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 2-(1,3-benzodioxol-2-yl)propanoate
SMILESCOC(=O)C(C)C1Oc2ccccc2O1
InChIInChI=1S/C11H12O4/c1-7(10(12)13-2)11-14-8-5-3-4-6-9(8)15-11/h3-7,11H,1-2H3
InChIKeyJNPZMJBKZFAKIT-UHFFFAOYSA-N
XLogP1.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1,3-benzodioxol-2-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

[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529
dipropan-2-yl 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457088
methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762836
methyl (2R)-2-[(2R,3S,5R)-5-methyl-3-phenyloxolan-2-yl]propanoate
CID 134900360
3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
CID 45357103
methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate
CID 11506969
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
methyl 2-(N-aminoanilino)propanoate
CID 11159863
bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457120
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 124706120

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-2-yl)propanoate?
The IUPAC name of methyl 2-(1,3-benzodioxol-2-yl)propanoate (CID 12637522) is methyl 2-(1,3-benzodioxol-2-yl)propanoate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-2-yl)propanoate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-2-yl)propanoate is COC(=O)C(C)C1Oc2ccccc2O1.
What is the InChIKey of methyl 2-(1,3-benzodioxol-2-yl)propanoate?
The InChIKey is JNPZMJBKZFAKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(10(12)13-2)11-14-8-5-3-4-6-9(8)15-11/h3-7,11H,1-2H3.
What are the key properties of methyl 2-(1,3-benzodioxol-2-yl)propanoate?
methyl 2-(1,3-benzodioxol-2-yl)propanoate has a molecular weight of 208.21 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-2-yl)propanoate is sourced from PubChem (CID 12637522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).