tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C19H24BFO4 — CID 167734458

IUPACtert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESC#Cc1cc(C(=O)OC(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C19H24BFO4/c1-9-12-10-13(16(22)23-17(2,3)4)11-14(15(12)21)20-24-18(5,6)19(7,8)25-20/h1,10-11H,2-8H3
InChIKeyJQCHSOLRGPZQKK-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 167734458) has the molecular formula C19H24BFO4 and a molecular weight of 346.21 g/mol. Its IUPAC name is tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID167734458
Molecular FormulaC19H24BFO4
Molecular Weight346.21 g/mol
Exact Mass346.18
IUPAC Nametert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESC#Cc1cc(C(=O)OC(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C19H24BFO4/c1-9-12-10-13(16(22)23-17(2,3)4)11-14(15(12)21)20-24-18(5,6)19(7,8)25-20/h1,10-11H,2-8H3
InChIKeyJQCHSOLRGPZQKK-UHFFFAOYSA-N
XLogP3.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

tert-butyl 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167735853
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
tert-butyl 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 53432591
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155660171
methyl 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 166595124
methyl 3-bromo-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 163355429
CID 159025030
CID 159025030
tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate
CID 178183637
ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66740013
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 58508669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 167734458) is tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is C#Cc1cc(C(=O)OC(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is JQCHSOLRGPZQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BFO4/c1-9-12-10-13(16(22)23-17(2,3)4)11-14(15(12)21)20-24-18(5,6)19(7,8)25-20/h1,10-11H,2-8H3.
What are the key properties of tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 346.21 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethynyl-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 167734458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).