[(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid

C10H13BFNO3 — CID 10489361

IUPAC[(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C10H13BFNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10,15-16H,6H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyIRDYSTDGVPTYRF-JTQLQIEISA-N
MW225.03 g/mol
LogP-0.12
Rot. Bonds4

About [(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid

[(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 10489361) has the molecular formula C10H13BFNO3 and a molecular weight of 225.03 g/mol. Its IUPAC name is [(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid
PubChem CID10489361
Molecular FormulaC10H13BFNO3
Molecular Weight225.03 g/mol
Exact Mass225.10
IUPAC Name[(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C10H13BFNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10,15-16H,6H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyIRDYSTDGVPTYRF-JTQLQIEISA-N
XLogP-0.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.03
LogP ≤ 5-0.12
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 [(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid (CID 10489361) is [(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid is CC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O.
What is the InChIKey of [(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid?
The InChIKey is IRDYSTDGVPTYRF-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13BFNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10,15-16H,6H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of [(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid?
[(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 225.03 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-acetamido-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 10489361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).