2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid

C10H11NO5 — CID 88695385

IUPAC2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid
SMILESNC(C(=O)O)C(O)c1ccc2c(c1)OOC2
InChIInChI=1S/C10H11NO5/c11-8(10(13)14)9(12)5-1-2-6-4-15-16-7(6)3-5/h1-3,8-9,12H,4,11H2,(H,13,14)
InChIKeyKZSIGJIAZBLSBR-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.04
Rot. Bonds3

About 2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid

2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid (PubChem CID 88695385) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid
PubChem CID88695385
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid
SMILESNC(C(=O)O)C(O)c1ccc2c(c1)OOC2
InChIInChI=1S/C10H11NO5/c11-8(10(13)14)9(12)5-1-2-6-4-15-16-7(6)3-5/h1-3,8-9,12H,4,11H2,(H,13,14)
InChIKeyKZSIGJIAZBLSBR-UHFFFAOYSA-N
XLogP-0.04
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid?
The IUPAC name of 2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid (CID 88695385) is 2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid is NC(C(=O)O)C(O)c1ccc2c(c1)OOC2.
What is the InChIKey of 2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid?
The InChIKey is KZSIGJIAZBLSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c11-8(10(13)14)9(12)5-1-2-6-4-15-16-7(6)3-5/h1-3,8-9,12H,4,11H2,(H,13,14).
What are the key properties of 2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid?
2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid has a molecular weight of 225.20 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 88695385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).