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

C12H13NO5 — CID 63688333

IUPAC2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid
SMILESCN(C=O)C(C)(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-12(11(15)16,13(2)6-14)8-3-4-9-10(5-8)18-7-17-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyGIDHRSWQDQXXSF-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.80
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid (PubChem CID 63688333) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid
PubChem CID63688333
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid
SMILESCN(C=O)C(C)(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-12(11(15)16,13(2)6-14)8-3-4-9-10(5-8)18-7-17-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyGIDHRSWQDQXXSF-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63689259
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 63701933
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
CID 43754410
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
CID 14514907
2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65061141
2-[acetyl(ethyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 63702442
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid (CID 63688333) is 2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid is CN(C=O)C(C)(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid?
The InChIKey is GIDHRSWQDQXXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-12(11(15)16,13(2)6-14)8-3-4-9-10(5-8)18-7-17-9/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid?
2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid is sourced from PubChem (CID 63688333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).