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

C13H16N2O5 — CID 61185392

IUPAC3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O5/c1-15(5-4-12(16)17)13(18)14-9-2-3-10-11(8-9)20-7-6-19-10/h2-3,8H,4-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyBJFXGUSAXOKUHW-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.40
Rot. Bonds4

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

3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid (PubChem CID 61185392) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
PubChem CID61185392
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O5/c1-15(5-4-12(16)17)13(18)14-9-2-3-10-11(8-9)20-7-6-19-10/h2-3,8H,4-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyBJFXGUSAXOKUHW-UHFFFAOYSA-N
XLogP1.40
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122077929
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 138998359
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
CID 61185393
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914988
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
CID 97324518
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid
CID 61181060
3-[methyl-[(1-oxo-2,3-dihydroinden-5-yl)carbamoyl]amino]propanoic acid
CID 122094560

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid (CID 61185392) is 3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid?
The InChIKey is BJFXGUSAXOKUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-15(5-4-12(16)17)13(18)14-9-2-3-10-11(8-9)20-7-6-19-10/h2-3,8H,4-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid?
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 61185392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).