4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid

C13H15NO5 — CID 115164520

IUPAC4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-8(5-12(15)16)13(17)14(2)9-3-4-10-11(6-9)19-7-18-10/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)
InChIKeyYSJXMGGFNBFNBW-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.49
Rot. Bonds4

About 4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid

4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid (PubChem CID 115164520) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
PubChem CID115164520
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-8(5-12(15)16)13(17)14(2)9-3-4-10-11(6-9)19-7-18-10/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)
InChIKeyYSJXMGGFNBFNBW-UHFFFAOYSA-N
XLogP1.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164184
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid
CID 115181007
(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
CID 118047792
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
N-(1,3-benzodioxol-5-yl)-N,2,2-trimethylpropanamide
CID 110752658
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 118047684

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid (CID 115164520) is 4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)N(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid?
The InChIKey is YSJXMGGFNBFNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(5-12(15)16)13(17)14(2)9-3-4-10-11(6-9)19-7-18-10/h3-4,6,8H,5,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid?
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 265.26 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 4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115164520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).