[(2-phenoxyacetyl)amino]methylboronic acid

C9H12BNO4 — CID 52939986

IUPAC[(2-phenoxyacetyl)amino]methylboronic acid
SMILESO=C(COc1ccccc1)NCB(O)O
InChIInChI=1S/C9H12BNO4/c12-9(11-7-10(13)14)6-15-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)
InChIKeyXAHKSVPAWHRDKV-UHFFFAOYSA-N
MW209.01 g/mol
LogP-0.81
Rot. Bonds5

About [(2-phenoxyacetyl)amino]methylboronic acid

[(2-phenoxyacetyl)amino]methylboronic acid (PubChem CID 52939986) has the molecular formula C9H12BNO4 and a molecular weight of 209.01 g/mol. Its IUPAC name is [(2-phenoxyacetyl)amino]methylboronic acid.

Molecular Properties

Compound Name[(2-phenoxyacetyl)amino]methylboronic acid
PubChem CID52939986
Molecular FormulaC9H12BNO4
Molecular Weight209.01 g/mol
Exact Mass209.09
IUPAC Name[(2-phenoxyacetyl)amino]methylboronic acid
SMILESO=C(COc1ccccc1)NCB(O)O
InChIInChI=1S/C9H12BNO4/c12-9(11-7-10(13)14)6-15-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)
InChIKeyXAHKSVPAWHRDKV-UHFFFAOYSA-N
XLogP-0.81
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.01
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
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 [(2-phenoxyacetyl)amino]methylboronic acid?
The IUPAC name of [(2-phenoxyacetyl)amino]methylboronic acid (CID 52939986) is [(2-phenoxyacetyl)amino]methylboronic acid.
What is the SMILES notation for [(2-phenoxyacetyl)amino]methylboronic acid?
The canonical SMILES for [(2-phenoxyacetyl)amino]methylboronic acid is O=C(COc1ccccc1)NCB(O)O.
What is the InChIKey of [(2-phenoxyacetyl)amino]methylboronic acid?
The InChIKey is XAHKSVPAWHRDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO4/c12-9(11-7-10(13)14)6-15-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12).
What are the key properties of [(2-phenoxyacetyl)amino]methylboronic acid?
[(2-phenoxyacetyl)amino]methylboronic acid has a molecular weight of 209.01 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-phenoxyacetyl)amino]methylboronic acid is sourced from PubChem (CID 52939986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).