[(3R)-3-hydroxy-3-phenylpropyl]boronic acid

C9H13BO3 — CID 55255593

IUPAC[(3R)-3-hydroxy-3-phenylpropyl]boronic acid
SMILESOB(O)CC[C@@H](O)c1ccccc1
InChIInChI=1S/C9H13BO3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11-13H,6-7H2/t9-/m1/s1
InChIKeyOQDVQISZPYFLEJ-SECBINFHSA-N
MW180.01 g/mol
LogP0.58
Rot. Bonds4

About [(3R)-3-hydroxy-3-phenylpropyl]boronic acid

[(3R)-3-hydroxy-3-phenylpropyl]boronic acid (PubChem CID 55255593) has the molecular formula C9H13BO3 and a molecular weight of 180.01 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3-phenylpropyl]boronic acid.

Molecular Properties

Compound Name[(3R)-3-hydroxy-3-phenylpropyl]boronic acid
PubChem CID55255593
Molecular FormulaC9H13BO3
Molecular Weight180.01 g/mol
Exact Mass180.10
IUPAC Name[(3R)-3-hydroxy-3-phenylpropyl]boronic acid
SMILESOB(O)CC[C@@H](O)c1ccccc1
InChIInChI=1S/C9H13BO3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11-13H,6-7H2/t9-/m1/s1
InChIKeyOQDVQISZPYFLEJ-SECBINFHSA-N
XLogP0.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4,4-triphenylbutan-1-ol
CID 141326006
1-phenylpropane-1,3-diol
CID 572059
1-phenyldecane-1,10-diol
CID 15255187
1-phenylpropane-1,3-diol;hydrobromide
CID 68975268
(4R)-1-phenylpentane-1,4-diol
CID 13204353
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
3-amino-1-phenylpropan-1-ol;hydrochloride
CID 13013905
(1S)-3-amino-1-phenylpropan-1-ol;hydrochloride
CID 71743708
(1S)-1-phenylpentan-1-ol
CID 6992754
1-phenylpropan-1-ol;zirconium
CID 177444291
5-chloro-1-phenylpentan-1-ol
CID 14449235
5-phenylpentane-1,2,5-triol
CID 82849671

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3-phenylpropyl]boronic acid?
The IUPAC name of [(3R)-3-hydroxy-3-phenylpropyl]boronic acid (CID 55255593) is [(3R)-3-hydroxy-3-phenylpropyl]boronic acid.
What is the SMILES notation for [(3R)-3-hydroxy-3-phenylpropyl]boronic acid?
The canonical SMILES for [(3R)-3-hydroxy-3-phenylpropyl]boronic acid is OB(O)CC[C@@H](O)c1ccccc1.
What is the InChIKey of [(3R)-3-hydroxy-3-phenylpropyl]boronic acid?
The InChIKey is OQDVQISZPYFLEJ-SECBINFHSA-N. The full InChI is InChI=1S/C9H13BO3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11-13H,6-7H2/t9-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-3-phenylpropyl]boronic acid?
[(3R)-3-hydroxy-3-phenylpropyl]boronic acid has a molecular weight of 180.01 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-3-phenylpropyl]boronic acid is sourced from PubChem (CID 55255593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).