3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

C11H12BrNO4 — CID 117486105

IUPAC3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESNCC(C(=O)O)c1c(Br)ccc2c1OCCO2
InChIInChI=1S/C11H12BrNO4/c12-7-1-2-8-10(17-4-3-16-8)9(7)6(5-13)11(14)15/h1-2,6H,3-5,13H2,(H,14,15)
InChIKeyAUGNVGVOHKGPQZ-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.35
Rot. Bonds3

About 3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (PubChem CID 117486105) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
PubChem CID117486105
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESNCC(C(=O)O)c1c(Br)ccc2c1OCCO2
InChIInChI=1S/C11H12BrNO4/c12-7-1-2-8-10(17-4-3-16-8)9(7)6(5-13)11(14)15/h1-2,6H,3-5,13H2,(H,14,15)
InChIKeyAUGNVGVOHKGPQZ-UHFFFAOYSA-N
XLogP1.35
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346381
3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117470303
3-amino-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117397479
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056
3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117443751
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117381011
3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117460092
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346382
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117432680
3-amino-2-(4-hydroxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
CID 117416727
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (CID 117486105) is 3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is NCC(C(=O)O)c1c(Br)ccc2c1OCCO2.
What is the InChIKey of 3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The InChIKey is AUGNVGVOHKGPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-7-1-2-8-10(17-4-3-16-8)9(7)6(5-13)11(14)15/h1-2,6H,3-5,13H2,(H,14,15).
What are the key properties of 3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid has a molecular weight of 302.12 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 117486105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).