[(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid

C9H12BClO3 — CID 124673132

IUPAC[(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid
SMILESC[C@@H](COc1ccccc1Cl)B(O)O
InChIInChI=1S/C9H12BClO3/c1-7(10(12)13)6-14-9-5-3-2-4-8(9)11/h2-5,7,12-13H,6H2,1H3/t7-/m0/s1
InChIKeyAVUIRDZFQPEUSX-ZETCQYMHSA-N
MW214.46 g/mol
LogP1.58
Rot. Bonds4

About [(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid

[(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid (PubChem CID 124673132) has the molecular formula C9H12BClO3 and a molecular weight of 214.46 g/mol. Its IUPAC name is [(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid.

Molecular Properties

Compound Name[(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid
PubChem CID124673132
Molecular FormulaC9H12BClO3
Molecular Weight214.46 g/mol
Exact Mass214.06
IUPAC Name[(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid
SMILESC[C@@H](COc1ccccc1Cl)B(O)O
InChIInChI=1S/C9H12BClO3/c1-7(10(12)13)6-14-9-5-3-2-4-8(9)11/h2-5,7,12-13H,6H2,1H3/t7-/m0/s1
InChIKeyAVUIRDZFQPEUSX-ZETCQYMHSA-N
XLogP1.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-chlorophenoxy)propan-2-amine
CID 42221597
(2R)-1-(2-chlorophenoxy)-3-methylbutan-2-amine
CID 39109828
1-(2-chlorophenoxy)-5-methylhexane-2,3-diol
CID 118334255
1-chloro-2-[(2R)-2-methoxy-4-methylpentoxy]benzene
CID 58044467
2-amino-3-(2-chlorophenoxy)propane-1,1-diol
CID 156554315
1-[bis(2-methylpropyl)amino]-3-(2-chlorophenoxy)propan-2-ol
CID 2914248
[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-bis(2-methylpropyl)azanium
CID 2286972
(2S)-1-(2-chlorophenoxy)-3-(dimethylamino)propan-2-ol
CID 40540867
methyl 2-amino-3-(2-chlorophenoxy)propanoate
CID 86263203
3-(2-chlorophenoxy)-N-ethyl-2-methylpropan-1-amine
CID 62454588
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
(2S)-3-(2-chlorophenoxy)-2-(methylamino)propanoic acid
CID 142490833

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid?
The IUPAC name of [(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid (CID 124673132) is [(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid.
What is the SMILES notation for [(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid?
The canonical SMILES for [(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid is C[C@@H](COc1ccccc1Cl)B(O)O.
What is the InChIKey of [(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid?
The InChIKey is AVUIRDZFQPEUSX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12BClO3/c1-7(10(12)13)6-14-9-5-3-2-4-8(9)11/h2-5,7,12-13H,6H2,1H3/t7-/m0/s1.
What are the key properties of [(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid?
[(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid has a molecular weight of 214.46 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid is sourced from PubChem (CID 124673132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).