ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate

C13H17BO4 — CID 131481874

IUPACethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate
SMILESCCOC(=O)CCc1ccc(C)c2c1B(O)OC2
InChIInChI=1S/C13H17BO4/c1-3-17-12(15)7-6-10-5-4-9(2)11-8-18-14(16)13(10)11/h4-5,16H,3,6-8H2,1-2H3
InChIKeyUEACEDMEIVJHPJ-UHFFFAOYSA-N
MW248.09 g/mol
LogP0.71
Rot. Bonds4

About ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate

ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate (PubChem CID 131481874) has the molecular formula C13H17BO4 and a molecular weight of 248.09 g/mol. Its IUPAC name is ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate
PubChem CID131481874
Molecular FormulaC13H17BO4
Molecular Weight248.09 g/mol
Exact Mass248.12
IUPAC Nameethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate
SMILESCCOC(=O)CCc1ccc(C)c2c1B(O)OC2
InChIInChI=1S/C13H17BO4/c1-3-17-12(15)7-6-10-5-4-9(2)11-8-18-14(16)13(10)11/h4-5,16H,3,6-8H2,1-2H3
InChIKeyUEACEDMEIVJHPJ-UHFFFAOYSA-N
XLogP0.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835
ethyl 3-(2-methylthiophen-3-yl)propanoate
CID 102837254
ethyl 3-(4-hydroxy-2,5-dimethylphenyl)propanoate
CID 58566683
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
CID 134642317
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate
CID 91605979
ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
CID 69248089

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate?
The IUPAC name of ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate (CID 131481874) is ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate?
The canonical SMILES for ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate is CCOC(=O)CCc1ccc(C)c2c1B(O)OC2.
What is the InChIKey of ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate?
The InChIKey is UEACEDMEIVJHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BO4/c1-3-17-12(15)7-6-10-5-4-9(2)11-8-18-14(16)13(10)11/h4-5,16H,3,6-8H2,1-2H3.
What are the key properties of ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate?
ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate has a molecular weight of 248.09 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate is sourced from PubChem (CID 131481874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).