[(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol

C11H15BO3 — CID 59515272

IUPAC[(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol
SMILESCC[C@H]1OB(C)c2c(OCO)cccc21
InChIInChI=1S/C11H15BO3/c1-3-9-8-5-4-6-10(14-7-13)11(8)12(2)15-9/h4-6,9,13H,3,7H2,1-2H3/t9-/m1/s1
InChIKeyWDPUCFZBGHBOLP-SECBINFHSA-N
MW206.05 g/mol
LogP1.32
Rot. Bonds3

About [(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol

[(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol (PubChem CID 59515272) has the molecular formula C11H15BO3 and a molecular weight of 206.05 g/mol. Its IUPAC name is [(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol.

Molecular Properties

Compound Name[(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol
PubChem CID59515272
Molecular FormulaC11H15BO3
Molecular Weight206.05 g/mol
Exact Mass206.11
IUPAC Name[(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol
SMILESCC[C@H]1OB(C)c2c(OCO)cccc21
InChIInChI=1S/C11H15BO3/c1-3-9-8-5-4-6-10(14-7-13)11(8)12(2)15-9/h4-6,9,13H,3,7H2,1-2H3/t9-/m1/s1
InChIKeyWDPUCFZBGHBOLP-SECBINFHSA-N
XLogP1.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.05
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine
CID 158501630
1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one
CID 59582694
(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol
CID 90900665
7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole
CID 59582690
3-[[3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;(3S)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;3-[[(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;methane;(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;3-[(1-methyl-3H-2,1-benzoxaborol-7-yl)oxy]propan-1-ol;1-methyl-2,3-dihydro-1-benzoborol-6-amine
CID 159325813
3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 53495382
3-[[(3R)-1-hydroxy-3-(methylamino)-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 102440028
2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 163602591
[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 162084085
1-[2,6-bis(hydroxymethoxy)phenyl]ethanone
CID 69072315
7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 159711683
1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole
CID 59515282

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol?
The IUPAC name of [(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol (CID 59515272) is [(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol.
What is the SMILES notation for [(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol?
The canonical SMILES for [(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol is CC[C@H]1OB(C)c2c(OCO)cccc21.
What is the InChIKey of [(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol?
The InChIKey is WDPUCFZBGHBOLP-SECBINFHSA-N. The full InChI is InChI=1S/C11H15BO3/c1-3-9-8-5-4-6-10(14-7-13)11(8)12(2)15-9/h4-6,9,13H,3,7H2,1-2H3/t9-/m1/s1.
What are the key properties of [(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol?
[(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol has a molecular weight of 206.05 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-yl]oxymethanol is sourced from PubChem (CID 59515272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).