ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate

C12H16BFO5 — CID 145362817

IUPACethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
SMILESCC.COC(=O)COc1ccc2c(c1F)B(O)OC2
InChIInChI=1S/C10H10BFO5.C2H6/c1-15-8(13)5-16-7-3-2-6-4-17-11(14)9(6)10(7)12;1-2/h2-3,14H,4-5H2,1H3;1-2H3
InChIKeyCBVUUCWAIMDKSY-UHFFFAOYSA-N
MW270.06 g/mol
LogP0.62
Rot. Bonds3

About ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate

ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate (PubChem CID 145362817) has the molecular formula C12H16BFO5 and a molecular weight of 270.06 g/mol. Its IUPAC name is ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
PubChem CID145362817
Molecular FormulaC12H16BFO5
Molecular Weight270.06 g/mol
Exact Mass270.11
IUPAC Nameethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
SMILESCC.COC(=O)COc1ccc2c(c1F)B(O)OC2
InChIInChI=1S/C10H10BFO5.C2H6/c1-15-8(13)5-16-7-3-2-6-4-17-11(14)9(6)10(7)12;1-2/h2-3,14H,4-5H2,1H3;1-2H3
InChIKeyCBVUUCWAIMDKSY-UHFFFAOYSA-N
XLogP0.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.06
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol
CID 145362809
1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one
CID 90461572
1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90459081
1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90457849
1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90461735
methyl 2-(2,3-difluorophenoxy)acetate
CID 63037600
[(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
CID 163642429
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
CID 90463589
1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 125499799
(2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid
CID 142587859
2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid
CID 142587720

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
The IUPAC name of ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate (CID 145362817) is ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate.
What is the SMILES notation for ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
The canonical SMILES for ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate is CC.COC(=O)COc1ccc2c(c1F)B(O)OC2.
What is the InChIKey of ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
The InChIKey is CBVUUCWAIMDKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFO5.C2H6/c1-15-8(13)5-16-7-3-2-6-4-17-11(14)9(6)10(7)12;1-2/h2-3,14H,4-5H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate has a molecular weight of 270.06 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate is sourced from PubChem (CID 145362817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).