3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid

C12H13NO5 — CID 115164184

IUPAC3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-7(12(15)16)11(14)13(2)8-3-4-9-10(5-8)18-6-17-9/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyIHFRVMYPAFUOAH-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.10
Rot. Bonds3

About 3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid

3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 115164184) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID115164184
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-7(12(15)16)11(14)13(2)8-3-4-9-10(5-8)18-6-17-9/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyIHFRVMYPAFUOAH-UHFFFAOYSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid
CID 115181007
N-(1,3-benzodioxol-5-yl)-N,2,2-trimethylpropanamide
CID 110752658
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
CID 118047792
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
CID 118037654
N-(1,3-benzodioxol-5-yl)-2-(ethylamino)-N-methylacetamide
CID 115157761
[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 118038117
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 110752776

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid (CID 115164184) is 3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is IHFRVMYPAFUOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7(12(15)16)11(14)13(2)8-3-4-9-10(5-8)18-6-17-9/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid?
3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.10, 3 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(methyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 115164184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).