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

C19H28BFO4 — CID 158175181

IUPACtert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H28BFO4/c1-17(2,3)23-16(22)9-8-13-10-14(12-15(21)11-13)20-24-18(4,5)19(6,7)25-20/h10-12H,8-9H2,1-7H3
InChIKeyFXXMZGNLSMZSFD-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.40
Rot. Bonds4

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

tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 158175181) has the molecular formula C19H28BFO4 and a molecular weight of 350.24 g/mol. Its IUPAC name is tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
PubChem CID158175181
Molecular FormulaC19H28BFO4
Molecular Weight350.24 g/mol
Exact Mass350.21
IUPAC Nametert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H28BFO4/c1-17(2,3)23-16(22)9-8-13-10-14(12-15(21)11-13)20-24-18(4,5)19(6,7)25-20/h10-12H,8-9H2,1-7H3
InChIKeyFXXMZGNLSMZSFD-UHFFFAOYSA-N
XLogP3.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate
CID 139292210
2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123570528
tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
CID 58498148
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
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
methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 175753270
tert-butyl 4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 158191305
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
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate
CID 149301534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 158175181) is tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is CC(C)(C)OC(=O)CCc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The InChIKey is FXXMZGNLSMZSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BFO4/c1-17(2,3)23-16(22)9-8-13-10-14(12-15(21)11-13)20-24-18(4,5)19(6,7)25-20/h10-12H,8-9H2,1-7H3.
What are the key properties of tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 350.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 158175181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).