[3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid

C16H19BO5 — CID 142783340

IUPAC[3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid
SMILESCCc1ccc(OB(O)O)cc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C16H19BO5/c1-2-9-5-6-12(22-17(20)21)8-13(9)14-15(18)10-3-4-11(7-10)16(14)19/h5-6,8,10-11,14,20-21H,2-4,7H2,1H3
InChIKeyRYGRURUTPBKJQY-UHFFFAOYSA-N
MW302.13 g/mol
LogP1.25
Rot. Bonds4

About [3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid

[3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid (PubChem CID 142783340) has the molecular formula C16H19BO5 and a molecular weight of 302.13 g/mol. Its IUPAC name is [3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid.

Molecular Properties

Compound Name[3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid
PubChem CID142783340
Molecular FormulaC16H19BO5
Molecular Weight302.13 g/mol
Exact Mass302.13
IUPAC Name[3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid
SMILESCCc1ccc(OB(O)O)cc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C16H19BO5/c1-2-9-5-6-12(22-17(20)21)8-13(9)14-15(18)10-3-4-11(7-10)16(14)19/h5-6,8,10-11,14,20-21H,2-4,7H2,1H3
InChIKeyRYGRURUTPBKJQY-UHFFFAOYSA-N
XLogP1.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91080082
(1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123605455
(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123999273
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91526464
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045
(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91511427
(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90822543
2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
CID 90923004
(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91212310

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid?
The IUPAC name of [3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid (CID 142783340) is [3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid.
What is the SMILES notation for [3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid?
The canonical SMILES for [3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid is CCc1ccc(OB(O)O)cc1C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of [3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid?
The InChIKey is RYGRURUTPBKJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BO5/c1-2-9-5-6-12(22-17(20)21)8-13(9)14-15(18)10-3-4-11(7-10)16(14)19/h5-6,8,10-11,14,20-21H,2-4,7H2,1H3.
What are the key properties of [3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid?
[3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid has a molecular weight of 302.13 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid is sourced from PubChem (CID 142783340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).