(2-phenoxypropanoylamino)methylboronic acid

C10H14BNO4 — CID 52939987

IUPAC(2-phenoxypropanoylamino)methylboronic acid
SMILESCC(Oc1ccccc1)C(=O)NCB(O)O
InChIInChI=1S/C10H14BNO4/c1-8(10(13)12-7-11(14)15)16-9-5-3-2-4-6-9/h2-6,8,14-15H,7H2,1H3,(H,12,13)
InChIKeyANNBUKRWNUUGDH-UHFFFAOYSA-N
MW223.04 g/mol
LogP-0.42
Rot. Bonds5

About (2-phenoxypropanoylamino)methylboronic acid

(2-phenoxypropanoylamino)methylboronic acid (PubChem CID 52939987) has the molecular formula C10H14BNO4 and a molecular weight of 223.04 g/mol. Its IUPAC name is (2-phenoxypropanoylamino)methylboronic acid.

Molecular Properties

Compound Name(2-phenoxypropanoylamino)methylboronic acid
PubChem CID52939987
Molecular FormulaC10H14BNO4
Molecular Weight223.04 g/mol
Exact Mass223.10
IUPAC Name(2-phenoxypropanoylamino)methylboronic acid
SMILESCC(Oc1ccccc1)C(=O)NCB(O)O
InChIInChI=1S/C10H14BNO4/c1-8(10(13)12-7-11(14)15)16-9-5-3-2-4-6-9/h2-6,8,14-15H,7H2,1H3,(H,12,13)
InChIKeyANNBUKRWNUUGDH-UHFFFAOYSA-N
XLogP-0.42
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.04
LogP ≤ 5-0.42
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-phenoxypropanoylamino)methylboronic acid?
The IUPAC name of (2-phenoxypropanoylamino)methylboronic acid (CID 52939987) is (2-phenoxypropanoylamino)methylboronic acid.
What is the SMILES notation for (2-phenoxypropanoylamino)methylboronic acid?
The canonical SMILES for (2-phenoxypropanoylamino)methylboronic acid is CC(Oc1ccccc1)C(=O)NCB(O)O.
What is the InChIKey of (2-phenoxypropanoylamino)methylboronic acid?
The InChIKey is ANNBUKRWNUUGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO4/c1-8(10(13)12-7-11(14)15)16-9-5-3-2-4-6-9/h2-6,8,14-15H,7H2,1H3,(H,12,13).
What are the key properties of (2-phenoxypropanoylamino)methylboronic acid?
(2-phenoxypropanoylamino)methylboronic acid has a molecular weight of 223.04 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxypropanoylamino)methylboronic acid is sourced from PubChem (CID 52939987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).