2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid

C11H12ClNO4 — CID 117397457

IUPAC2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid
SMILESCC1(C)Oc2cc(Cl)c(C(N)C(=O)O)cc2O1
InChIInChI=1S/C11H12ClNO4/c1-11(2)16-7-3-5(9(13)10(14)15)6(12)4-8(7)17-11/h3-4,9H,13H2,1-2H3,(H,14,15)
InChIKeyWVJYDXQLJXMYRP-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.93
Rot. Bonds2

About 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid

2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 117397457) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid
PubChem CID117397457
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid
SMILESCC1(C)Oc2cc(Cl)c(C(N)C(=O)O)cc2O1
InChIInChI=1S/C11H12ClNO4/c1-11(2)16-7-3-5(9(13)10(14)15)6(12)4-8(7)17-11/h3-4,9H,13H2,1-2H3,(H,14,15)
InChIKeyWVJYDXQLJXMYRP-UHFFFAOYSA-N
XLogP1.93
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid (CID 117397457) is 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid is CC1(C)Oc2cc(Cl)c(C(N)C(=O)O)cc2O1.
What is the InChIKey of 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is WVJYDXQLJXMYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-11(2)16-7-3-5(9(13)10(14)15)6(12)4-8(7)17-11/h3-4,9H,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid?
2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 257.67 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 117397457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).