tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate

C22H33BO6 — CID 170816724

IUPACtert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H33BO6/c1-9-26-18(24)14-17(23-28-21(5,6)22(7,8)29-23)15-10-12-16(13-11-15)19(25)27-20(2,3)4/h10-13,17H,9,14H2,1-8H3
InChIKeyGUDJCYHLZFBCDN-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate

tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate (PubChem CID 170816724) has the molecular formula C22H33BO6 and a molecular weight of 404.31 g/mol. Its IUPAC name is tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
PubChem CID170816724
Molecular FormulaC22H33BO6
Molecular Weight404.31 g/mol
Exact Mass404.24
IUPAC Nametert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H33BO6/c1-9-26-18(24)14-17(23-28-21(5,6)22(7,8)29-23)15-10-12-16(13-11-15)19(25)27-20(2,3)4/h10-13,17H,9,14H2,1-8H3
InChIKeyGUDJCYHLZFBCDN-UHFFFAOYSA-N
XLogP4.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.31
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-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 101449146
ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816926
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
ethyl 3-(4-pyrrolidin-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816863
ethyl 3-(3-fluoro-4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817018
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762
ethyl 3-(3,5-dichloro-4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816794
tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 102193134
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropanoate
CID 170817121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate?
The IUPAC name of tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate (CID 170816724) is tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate is CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate?
The InChIKey is GUDJCYHLZFBCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BO6/c1-9-26-18(24)14-17(23-28-21(5,6)22(7,8)29-23)15-10-12-16(13-11-15)19(25)27-20(2,3)4/h10-13,17H,9,14H2,1-8H3.
What are the key properties of tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate?
tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate has a molecular weight of 404.31 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate is sourced from PubChem (CID 170816724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).