ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate

C14H22BNO4S — CID 170817251

IUPACethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1nccs1
InChIInChI=1S/C14H22BNO4S/c1-6-18-11(17)9-10(12-16-7-8-21-12)15-19-13(2,3)14(4,5)20-15/h7-8,10H,6,9H2,1-5H3
InChIKeyUOISODJIUVZZET-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.81
Rot. Bonds5

About ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate

ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate (PubChem CID 170817251) has the molecular formula C14H22BNO4S and a molecular weight of 311.21 g/mol. Its IUPAC name is ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate
PubChem CID170817251
Molecular FormulaC14H22BNO4S
Molecular Weight311.21 g/mol
Exact Mass311.14
IUPAC Nameethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1nccs1
InChIInChI=1S/C14H22BNO4S/c1-6-18-11(17)9-10(12-16-7-8-21-12)15-19-13(2,3)14(4,5)20-15/h7-8,10H,6,9H2,1-5H3
InChIKeyUOISODJIUVZZET-UHFFFAOYSA-N
XLogP2.81
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropanoate
CID 170817121
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817132
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
ethyl 3-(2,3-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816925
ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816926
ethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816880
ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816995
ethyl 3-(3,5-dichloro-4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816794

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate?
The IUPAC name of ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate (CID 170817251) is ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate is CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1nccs1.
What is the InChIKey of ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate?
The InChIKey is UOISODJIUVZZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO4S/c1-6-18-11(17)9-10(12-16-7-8-21-12)15-19-13(2,3)14(4,5)20-15/h7-8,10H,6,9H2,1-5H3.
What are the key properties of ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate?
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate has a molecular weight of 311.21 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 170817251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).