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

C11H13NO4 — CID 3536450

IUPAC3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESNC(CC(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13NO4/c12-8(6-11(13)14)7-1-2-9-10(5-7)16-4-3-15-9/h1-2,5,8H,3-4,6,12H2,(H,13,14)
InChIKeyCAGUEQZBLIGCEU-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.93
Rot. Bonds3

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

3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 3536450) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID3536450
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESNC(CC(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13NO4/c12-8(6-11(13)14)7-1-2-9-10(5-7)16-4-3-15-9/h1-2,5,8H,3-4,6,12H2,(H,13,14)
InChIKeyCAGUEQZBLIGCEU-UHFFFAOYSA-N
XLogP0.93
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 3536450) is 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is NC(CC(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is CAGUEQZBLIGCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c12-8(6-11(13)14)7-1-2-9-10(5-7)16-4-3-15-9/h1-2,5,8H,3-4,6,12H2,(H,13,14).
What are the key properties of 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 3536450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).