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

C12H15NO4 — CID 64528353

IUPAC3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
SMILESCN(C)C(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c1-13(2)9(6-12(14)15)8-3-4-10-11(5-8)17-7-16-10/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyHAIQJRQDEGXJRB-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.49
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid (PubChem CID 64528353) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
PubChem CID64528353
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
SMILESCN(C)C(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c1-13(2)9(6-12(14)15)8-3-4-10-11(5-8)17-7-16-10/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyHAIQJRQDEGXJRB-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
CID 82348765
1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea
CID 110306573
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid
CID 82348766
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid (CID 64528353) is 3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid is CN(C)C(CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid?
The InChIKey is HAIQJRQDEGXJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13(2)9(6-12(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 3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid is sourced from PubChem (CID 64528353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).