ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C17H24BNO5 — CID 131323291

IUPACethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)c1cc(NC(C)=O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H24BNO5/c1-7-22-15(21)13-10-12(19-11(2)20)8-9-14(13)18-23-16(3,4)17(5,6)24-18/h8-10H,7H2,1-6H3,(H,19,20)
InChIKeyQKKUGVAPBUYFDD-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.12
Rot. Bonds4

About ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 131323291) has the molecular formula C17H24BNO5 and a molecular weight of 333.19 g/mol. Its IUPAC name is ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID131323291
Molecular FormulaC17H24BNO5
Molecular Weight333.19 g/mol
Exact Mass333.17
IUPAC Nameethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)c1cc(NC(C)=O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H24BNO5/c1-7-22-15(21)13-10-12(19-11(2)20)8-9-14(13)18-23-16(3,4)17(5,6)24-18/h8-10H,7H2,1-6H3,(H,19,20)
InChIKeyQKKUGVAPBUYFDD-UHFFFAOYSA-N
XLogP2.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.12
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

ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
ethyl 4-acetamido-2-hydroxybenzoate
CID 11665741
ethyl 4-acetamido-2-aminobenzoate
CID 19006952
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate
CID 166493154
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
CID 175030972
N-[3-(tert-butylsulfamoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 142516741
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101466332
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 131323291) is ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCOC(=O)c1cc(NC(C)=O)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is QKKUGVAPBUYFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO5/c1-7-22-15(21)13-10-12(19-11(2)20)8-9-14(13)18-23-16(3,4)17(5,6)24-18/h8-10H,7H2,1-6H3,(H,19,20).
What are the key properties of ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 333.19 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 131323291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).