2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid

C12H15NO4 — CID 82083822

IUPAC2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
SMILESCN(C)CC(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c1-13(2)6-9(12(14)15)8-3-4-10-11(5-8)17-7-16-10/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyWTOOVVBLVKTZHE-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.15
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid (PubChem CID 82083822) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
PubChem CID82083822
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
SMILESCN(C)CC(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c1-13(2)6-9(12(14)15)8-3-4-10-11(5-8)17-7-16-10/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyWTOOVVBLVKTZHE-UHFFFAOYSA-N
XLogP1.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 91665097
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
2-(2,3-dihydro-1H-inden-5-yl)-3-(dimethylamino)propanoic acid
CID 82082804
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
CID 82139896
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid (CID 82083822) is 2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid is CN(C)CC(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid?
The InChIKey is WTOOVVBLVKTZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13(2)6-9(12(14)15)8-3-4-10-11(5-8)17-7-16-10/h3-5,9H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid?
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid is sourced from PubChem (CID 82083822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).