3-(2-acetamido-2-boronoethyl)benzoic acid

C11H14BNO5 — CID 3477616

IUPAC3-(2-acetamido-2-boronoethyl)benzoic acid
SMILESCC(=O)NC(Cc1cccc(C(=O)O)c1)B(O)O
InChIInChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyOBZSRKUYUGJGIM-UHFFFAOYSA-N
MW251.05 g/mol
LogP-0.56
Rot. Bonds5

About 3-(2-acetamido-2-boronoethyl)benzoic acid

3-(2-acetamido-2-boronoethyl)benzoic acid (PubChem CID 3477616) has the molecular formula C11H14BNO5 and a molecular weight of 251.05 g/mol. Its IUPAC name is 3-(2-acetamido-2-boronoethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-acetamido-2-boronoethyl)benzoic acid
PubChem CID3477616
Molecular FormulaC11H14BNO5
Molecular Weight251.05 g/mol
Exact Mass251.10
IUPAC Name3-(2-acetamido-2-boronoethyl)benzoic acid
SMILESCC(=O)NC(Cc1cccc(C(=O)O)c1)B(O)O
InChIInChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyOBZSRKUYUGJGIM-UHFFFAOYSA-N
XLogP-0.56
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-2-boronoethyl)benzoic acid?
The IUPAC name of 3-(2-acetamido-2-boronoethyl)benzoic acid (CID 3477616) is 3-(2-acetamido-2-boronoethyl)benzoic acid.
What is the SMILES notation for 3-(2-acetamido-2-boronoethyl)benzoic acid?
The canonical SMILES for 3-(2-acetamido-2-boronoethyl)benzoic acid is CC(=O)NC(Cc1cccc(C(=O)O)c1)B(O)O.
What is the InChIKey of 3-(2-acetamido-2-boronoethyl)benzoic acid?
The InChIKey is OBZSRKUYUGJGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-acetamido-2-boronoethyl)benzoic acid?
3-(2-acetamido-2-boronoethyl)benzoic acid has a molecular weight of 251.05 g/mol, XLogP of -0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-2-boronoethyl)benzoic acid is sourced from PubChem (CID 3477616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).