3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride

C11H15BClNO5 — CID 118753285

IUPAC3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride
SMILESCl.NC[C@H]1OB(O)c2c(OCCC(=O)O)cccc21
InChIInChI=1S/C11H14BNO5.ClH/c13-6-9-7-2-1-3-8(11(7)12(16)18-9)17-5-4-10(14)15;/h1-3,9,16H,4-6,13H2,(H,14,15);1H/t9-;/m1./s1
InChIKeyOMNZFUGKQMGAAD-SBSPUUFOSA-N
MW287.51 g/mol
LogP-0.32
Rot. Bonds5

About 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride

3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride (PubChem CID 118753285) has the molecular formula C11H15BClNO5 and a molecular weight of 287.51 g/mol. Its IUPAC name is 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride
PubChem CID118753285
Molecular FormulaC11H15BClNO5
Molecular Weight287.51 g/mol
Exact Mass287.07
IUPAC Name3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride
SMILESCl.NC[C@H]1OB(O)c2c(OCCC(=O)O)cccc21
InChIInChI=1S/C11H14BNO5.ClH/c13-6-9-7-2-1-3-8(11(7)12(16)18-9)17-5-4-10(14)15;/h1-3,9,16H,4-6,13H2,(H,14,15);1H/t9-;/m1./s1
InChIKeyOMNZFUGKQMGAAD-SBSPUUFOSA-N
XLogP-0.32
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.51
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride?
The IUPAC name of 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride (CID 118753285) is 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride is Cl.NC[C@H]1OB(O)c2c(OCCC(=O)O)cccc21.
What is the InChIKey of 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride?
The InChIKey is OMNZFUGKQMGAAD-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H14BNO5.ClH/c13-6-9-7-2-1-3-8(11(7)12(16)18-9)17-5-4-10(14)15;/h1-3,9,16H,4-6,13H2,(H,14,15);1H/t9-;/m1./s1.
What are the key properties of 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride?
3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride has a molecular weight of 287.51 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride is sourced from PubChem (CID 118753285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).