3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid

C12H13NO5 — CID 110834806

IUPAC3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cccc2c1OCO2
InChIInChI=1S/C12H13NO5/c1-13(6-5-10(14)15)12(16)8-3-2-4-9-11(8)18-7-17-9/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyAMMCUHJTDIEAMT-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.96
Rot. Bonds4

About 3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid

3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid (PubChem CID 110834806) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
PubChem CID110834806
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cccc2c1OCO2
InChIInChI=1S/C12H13NO5/c1-13(6-5-10(14)15)12(16)8-3-2-4-9-11(8)18-7-17-9/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyAMMCUHJTDIEAMT-UHFFFAOYSA-N
XLogP0.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide
CID 87020392
N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide
CID 55898097
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193
1,3-benzodioxole-4-carboxylate
CID 6946476
3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid
CID 122089295
6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid
CID 61211522
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
CID 110834795
N-(3-methoxypropyl)-1,3-benzodioxole-4-carboxamide
CID 110699403
3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid
CID 119362237
N-methyl-N-[(3R)-2-oxo-1-phenylpyrrolidin-3-yl]-1,3-benzodioxole-4-carboxamide
CID 95621378
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide
CID 55820520

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid (CID 110834806) is 3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)c1cccc2c1OCO2.
What is the InChIKey of 3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid?
The InChIKey is AMMCUHJTDIEAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-13(6-5-10(14)15)12(16)8-3-2-4-9-11(8)18-7-17-9/h2-4H,5-7H2,1H3,(H,14,15).
What are the key properties of 3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid?
3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 110834806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).