(3-ethoxycarbonyl-2-fluorophenoxy)boronic acid

C9H10BFO5 — CID 150485797

IUPAC(3-ethoxycarbonyl-2-fluorophenoxy)boronic acid
SMILESCCOC(=O)c1cccc(OB(O)O)c1F
InChIInChI=1S/C9H10BFO5/c1-2-15-9(12)6-4-3-5-7(8(6)11)16-10(13)14/h3-5,13-14H,2H2,1H3
InChIKeyHUTLKVCFZYVTNK-UHFFFAOYSA-N
MW227.98 g/mol
LogP0.35
Rot. Bonds4

About (3-ethoxycarbonyl-2-fluorophenoxy)boronic acid

(3-ethoxycarbonyl-2-fluorophenoxy)boronic acid (PubChem CID 150485797) has the molecular formula C9H10BFO5 and a molecular weight of 227.98 g/mol. Its IUPAC name is (3-ethoxycarbonyl-2-fluorophenoxy)boronic acid.

Molecular Properties

Compound Name(3-ethoxycarbonyl-2-fluorophenoxy)boronic acid
PubChem CID150485797
Molecular FormulaC9H10BFO5
Molecular Weight227.98 g/mol
Exact Mass228.06
IUPAC Name(3-ethoxycarbonyl-2-fluorophenoxy)boronic acid
SMILESCCOC(=O)c1cccc(OB(O)O)c1F
InChIInChI=1S/C9H10BFO5/c1-2-15-9(12)6-4-3-5-7(8(6)11)16-10(13)14/h3-5,13-14H,2H2,1H3
InChIKeyHUTLKVCFZYVTNK-UHFFFAOYSA-N
XLogP0.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.98
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 3-(6-amino-2-pyridinyl)-2-fluorobenzoate
CID 140766864
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
ethyl 2,3-difluoro-4-propan-2-yloxybenzoate
CID 163198291
ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585
methyl 2-fluoro-3-propoxybenzoate
CID 146035428

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonyl-2-fluorophenoxy)boronic acid?
The IUPAC name of (3-ethoxycarbonyl-2-fluorophenoxy)boronic acid (CID 150485797) is (3-ethoxycarbonyl-2-fluorophenoxy)boronic acid.
What is the SMILES notation for (3-ethoxycarbonyl-2-fluorophenoxy)boronic acid?
The canonical SMILES for (3-ethoxycarbonyl-2-fluorophenoxy)boronic acid is CCOC(=O)c1cccc(OB(O)O)c1F.
What is the InChIKey of (3-ethoxycarbonyl-2-fluorophenoxy)boronic acid?
The InChIKey is HUTLKVCFZYVTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BFO5/c1-2-15-9(12)6-4-3-5-7(8(6)11)16-10(13)14/h3-5,13-14H,2H2,1H3.
What are the key properties of (3-ethoxycarbonyl-2-fluorophenoxy)boronic acid?
(3-ethoxycarbonyl-2-fluorophenoxy)boronic acid has a molecular weight of 227.98 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonyl-2-fluorophenoxy)boronic acid is sourced from PubChem (CID 150485797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).