[(1S)-1-chloro-3-phenylpropyl]boronic acid

C9H12BClO2 — CID 67683875

IUPAC[(1S)-1-chloro-3-phenylpropyl]boronic acid
SMILESOB(O)[C@H](Cl)CCc1ccccc1
InChIInChI=1S/C9H12BClO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,12-13H,6-7H2/t9-/m1/s1
InChIKeyVIDRRJVHWLYXBQ-SECBINFHSA-N
MW198.46 g/mol
LogP1.24
Rot. Bonds4

About [(1S)-1-chloro-3-phenylpropyl]boronic acid

[(1S)-1-chloro-3-phenylpropyl]boronic acid (PubChem CID 67683875) has the molecular formula C9H12BClO2 and a molecular weight of 198.46 g/mol. Its IUPAC name is [(1S)-1-chloro-3-phenylpropyl]boronic acid.

Molecular Properties

Compound Name[(1S)-1-chloro-3-phenylpropyl]boronic acid
PubChem CID67683875
Molecular FormulaC9H12BClO2
Molecular Weight198.46 g/mol
Exact Mass198.06
IUPAC Name[(1S)-1-chloro-3-phenylpropyl]boronic acid
SMILESOB(O)[C@H](Cl)CCc1ccccc1
InChIInChI=1S/C9H12BClO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,12-13H,6-7H2/t9-/m1/s1
InChIKeyVIDRRJVHWLYXBQ-SECBINFHSA-N
XLogP1.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-3-phenylpropyl)boronic acid
CID 129319387
3,5-dichloro-1,7-diphenylheptan-4-one
CID 56634500
[(3R)-3,4-dichlorobutyl]benzene
CID 129394752
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
(1R)-1-(methylamino)-3-phenylpropan-1-ol
CID 67675162
(2R)-1-iodo-4-phenylbutan-2-ol
CID 142003029
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
benzene;2-phenylethylbenzene
CID 18982764
(3S)-3-chloro-5-phenylpentanenitrile
CID 122393568
(1-chloro-2-methyl-4-phenylbutyl)benzene
CID 86095449
2-amino-4-phenylbutan-1-ol
CID 159249603

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-chloro-3-phenylpropyl]boronic acid?
The IUPAC name of [(1S)-1-chloro-3-phenylpropyl]boronic acid (CID 67683875) is [(1S)-1-chloro-3-phenylpropyl]boronic acid.
What is the SMILES notation for [(1S)-1-chloro-3-phenylpropyl]boronic acid?
The canonical SMILES for [(1S)-1-chloro-3-phenylpropyl]boronic acid is OB(O)[C@H](Cl)CCc1ccccc1.
What is the InChIKey of [(1S)-1-chloro-3-phenylpropyl]boronic acid?
The InChIKey is VIDRRJVHWLYXBQ-SECBINFHSA-N. The full InChI is InChI=1S/C9H12BClO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,12-13H,6-7H2/t9-/m1/s1.
What are the key properties of [(1S)-1-chloro-3-phenylpropyl]boronic acid?
[(1S)-1-chloro-3-phenylpropyl]boronic acid has a molecular weight of 198.46 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-chloro-3-phenylpropyl]boronic acid is sourced from PubChem (CID 67683875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).