(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol

C12H19BO3 — CID 90900665

IUPAC(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol
SMILESCC[C@H]1OB(C)c2ccccc21.COCO
InChIInChI=1S/C10H13BO.C2H6O2/c1-3-10-8-6-4-5-7-9(8)11(2)12-10;1-4-2-3/h4-7,10H,3H2,1-2H3;3H,2H2,1H3/t10-;/m1./s1
InChIKeyMGSFZQNTHSYBQW-HNCPQSOCSA-N
MW222.09 g/mol
LogP1.58
Rot. Bonds2

About (3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol

(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol (PubChem CID 90900665) has the molecular formula C12H19BO3 and a molecular weight of 222.09 g/mol. Its IUPAC name is (3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol.

Molecular Properties

Compound Name(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol
PubChem CID90900665
Molecular FormulaC12H19BO3
Molecular Weight222.09 g/mol
Exact Mass222.14
IUPAC Name(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol
SMILESCC[C@H]1OB(C)c2ccccc21.COCO
InChIInChI=1S/C10H13BO.C2H6O2/c1-3-10-8-6-4-5-7-9(8)11(2)12-10;1-4-2-3/h4-7,10H,3H2,1-2H3;3H,2H2,1H3/t10-;/m1./s1
InChIKeyMGSFZQNTHSYBQW-HNCPQSOCSA-N
XLogP1.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 51.58
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

1-Hydroxy-2,1-benzoxaborole
CID 403788
4-(Hydroxymethyl)benzeneboronic acid pinacol ester
CID 11402050
3-Phenylbenzo[C][1,2]oxaborol-1(3H)-OL
CID 23642211
5-fluoro-3-methylbenzo[c][1,2]oxaborol-1(3H)-ol
CID 11845748
5-Methyl-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 11845749
3,3-Dimethyl-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 44228974
1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethanol
CID 71256749
3-Hydroxymethylphenylboronic acid pinacol ester
CID 44118236
(2-Methyl-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)Methanol
CID 56776722
7-(3-Hydroxypropyl)-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 53319612
(2E)-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol
CID 54756334
(4-(1-Hydroxyethyl)phenyl)boronic acid
CID 9855568

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol?
The IUPAC name of (3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol (CID 90900665) is (3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol.
What is the SMILES notation for (3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol?
The canonical SMILES for (3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol is CC[C@H]1OB(C)c2ccccc21.COCO.
What is the InChIKey of (3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol?
The InChIKey is MGSFZQNTHSYBQW-HNCPQSOCSA-N. The full InChI is InChI=1S/C10H13BO.C2H6O2/c1-3-10-8-6-4-5-7-9(8)11(2)12-10;1-4-2-3/h4-7,10H,3H2,1-2H3;3H,2H2,1H3/t10-;/m1./s1.
What are the key properties of (3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol?
(3R)-3-ethyl-1-methyl-3H-2,1-benzoxaborole;methoxymethanol has a molecular weight of 222.09 g/mol, XLogP of 1.58, 2 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-benzoxaborole;methoxymethanol is sourced from PubChem (CID 90900665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).