3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride

C11H17BClNO4 — CID 118753311

IUPAC3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride
SMILESCl.N[14CH2][C@H]1OB(O)c2c(OCCCO)cccc21
InChIInChI=1S/C11H16BNO4.ClH/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10;/h1,3-4,10,14-15H,2,5-7,13H2;1H/t10-;/m1./s1/i7+2;
InChIKeyDADYQGIQOBJGIW-ZUYYDYDXSA-N
MW275.52 g/mol
LogP-0.41
Rot. Bonds5

About 3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride

3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride (PubChem CID 118753311) has the molecular formula C11H17BClNO4 and a molecular weight of 275.52 g/mol. Its IUPAC name is 3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride
PubChem CID118753311
Molecular FormulaC11H17BClNO4
Molecular Weight275.52 g/mol
Exact Mass275.10
IUPAC Name3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride
SMILESCl.N[14CH2][C@H]1OB(O)c2c(OCCCO)cccc21
InChIInChI=1S/C11H16BNO4.ClH/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10;/h1,3-4,10,14-15H,2,5-7,13H2;1H/t10-;/m1./s1/i7+2;
InChIKeyDADYQGIQOBJGIW-ZUYYDYDXSA-N
XLogP-0.41
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.52
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride?
The IUPAC name of 3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride (CID 118753311) is 3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride?
The canonical SMILES for 3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride is Cl.N[14CH2][C@H]1OB(O)c2c(OCCCO)cccc21.
What is the InChIKey of 3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride?
The InChIKey is DADYQGIQOBJGIW-ZUYYDYDXSA-N. The full InChI is InChI=1S/C11H16BNO4.ClH/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10;/h1,3-4,10,14-15H,2,5-7,13H2;1H/t10-;/m1./s1/i7+2;.
What are the key properties of 3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride?
3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride has a molecular weight of 275.52 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride is sourced from PubChem (CID 118753311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).