tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate

C20H30BFO5 — CID 158191305

IUPACtert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOc1cccc(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H30BFO5/c1-18(2,3)25-16(23)12-9-13-24-15-11-8-10-14(22)17(15)21-26-19(4,5)20(6,7)27-21/h8,10-11H,9,12-13H2,1-7H3
InChIKeyFZUCERPGCBBGHG-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate

tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate (PubChem CID 158191305) has the molecular formula C20H30BFO5 and a molecular weight of 380.27 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
PubChem CID158191305
Molecular FormulaC20H30BFO5
Molecular Weight380.27 g/mol
Exact Mass380.22
IUPAC Nametert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOc1cccc(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H30BFO5/c1-18(2,3)25-16(23)12-9-13-24-15-11-8-10-14(22)17(15)21-26-19(4,5)20(6,7)27-21/h8,10-11H,9,12-13H2,1-7H3
InChIKeyFZUCERPGCBBGHG-UHFFFAOYSA-N
XLogP3.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 163359286
2-(2-butoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890832
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
2-(2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594171
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate
CID 149301534
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 67296391
[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl carbamate
CID 175348073
CID 153336553
CID 153336553
tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 158175181
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
3-(4-aminobutoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112827
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate?
The IUPAC name of tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate (CID 158191305) is tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate?
The canonical SMILES for tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate is CC(C)(C)OC(=O)CCCOc1cccc(F)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate?
The InChIKey is FZUCERPGCBBGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BFO5/c1-18(2,3)25-16(23)12-9-13-24-15-11-8-10-14(22)17(15)21-26-19(4,5)20(6,7)27-21/h8,10-11H,9,12-13H2,1-7H3.
What are the key properties of tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate?
tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate has a molecular weight of 380.27 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate is sourced from PubChem (CID 158191305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).