(1-acetamido-2-phenylethyl)boronic acid

C10H14BNO3 — CID 13168358

IUPAC(1-acetamido-2-phenylethyl)boronic acid
SMILESCC(=O)NC(Cc1ccccc1)B(O)O
InChIInChI=1S/C10H14BNO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,14-15H,7H2,1H3,(H,12,13)
InChIKeyRZOBKIYINHXHKR-UHFFFAOYSA-N
MW207.04 g/mol
LogP-0.25
Rot. Bonds4

About (1-acetamido-2-phenylethyl)boronic acid

(1-acetamido-2-phenylethyl)boronic acid (PubChem CID 13168358) has the molecular formula C10H14BNO3 and a molecular weight of 207.04 g/mol. Its IUPAC name is (1-acetamido-2-phenylethyl)boronic acid.

Molecular Properties

Compound Name(1-acetamido-2-phenylethyl)boronic acid
PubChem CID13168358
Molecular FormulaC10H14BNO3
Molecular Weight207.04 g/mol
Exact Mass207.11
IUPAC Name(1-acetamido-2-phenylethyl)boronic acid
SMILESCC(=O)NC(Cc1ccccc1)B(O)O
InChIInChI=1S/C10H14BNO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,14-15H,7H2,1H3,(H,12,13)
InChIKeyRZOBKIYINHXHKR-UHFFFAOYSA-N
XLogP-0.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1-acetamido-2-phenylethyl)boronic acid?
The IUPAC name of (1-acetamido-2-phenylethyl)boronic acid (CID 13168358) is (1-acetamido-2-phenylethyl)boronic acid.
What is the SMILES notation for (1-acetamido-2-phenylethyl)boronic acid?
The canonical SMILES for (1-acetamido-2-phenylethyl)boronic acid is CC(=O)NC(Cc1ccccc1)B(O)O.
What is the InChIKey of (1-acetamido-2-phenylethyl)boronic acid?
The InChIKey is RZOBKIYINHXHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,14-15H,7H2,1H3,(H,12,13).
What are the key properties of (1-acetamido-2-phenylethyl)boronic acid?
(1-acetamido-2-phenylethyl)boronic acid has a molecular weight of 207.04 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-2-phenylethyl)boronic acid is sourced from PubChem (CID 13168358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).