2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid

C13H15NO5 — CID 63689259

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid
SMILESCN(C=O)C(C)(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO5/c1-13(12(16)17,14(2)8-15)9-3-4-10-11(7-9)19-6-5-18-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyZNUFSXLRDRWCEQ-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.85
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid (PubChem CID 63689259) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid
PubChem CID63689259
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid
SMILESCN(C=O)C(C)(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO5/c1-13(12(16)17,14(2)8-15)9-3-4-10-11(7-9)19-6-5-18-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyZNUFSXLRDRWCEQ-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63688333
2-(4-tert-butylphenyl)-2-[formyl(methyl)amino]propanoic acid
CID 55231810
2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 63701933
2-[acetyl(ethyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 63702442
2-[formyl(methyl)amino]-2-(3-hydroxyphenyl)propanoic acid
CID 63689636
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818805
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetic acid
CID 115218133
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid
CID 119358485
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-phenylpropanamide
CID 52794866

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid (CID 63689259) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid is CN(C=O)C(C)(C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid?
The InChIKey is ZNUFSXLRDRWCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-13(12(16)17,14(2)8-15)9-3-4-10-11(7-9)19-6-5-18-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid is sourced from PubChem (CID 63689259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).