[5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid

C15H20BFO4 — CID 102898830

IUPAC[5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid
SMILESOB(O)c1cc(F)ccc1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C15H20BFO4/c17-11-3-4-14(13(9-11)16(18)19)20-10-12-5-8-15(21-12)6-1-2-7-15/h3-4,9,12,18-19H,1-2,5-8,10H2
InChIKeyZJWBGMPBJWBHCZ-UHFFFAOYSA-N
MW294.13 g/mol
LogP1.38
Rot. Bonds4

About [5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid

[5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid (PubChem CID 102898830) has the molecular formula C15H20BFO4 and a molecular weight of 294.13 g/mol. Its IUPAC name is [5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid
PubChem CID102898830
Molecular FormulaC15H20BFO4
Molecular Weight294.13 g/mol
Exact Mass294.14
IUPAC Name[5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid
SMILESOB(O)c1cc(F)ccc1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C15H20BFO4/c17-11-3-4-14(13(9-11)16(18)19)20-10-12-5-8-15(21-12)6-1-2-7-15/h3-4,9,12,18-19H,1-2,5-8,10H2
InChIKeyZJWBGMPBJWBHCZ-UHFFFAOYSA-N
XLogP1.38
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535
[5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]methanol
CID 107698517
5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896169
4-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896120
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896119
5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216
3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896191
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
(1S)-1-[3-methyl-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanol
CID 102898677
[2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]methanol
CID 102898603
[6-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethoxy)-2-pyridinyl]methanol
CID 102898657
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid (CID 102898830) is [5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid is OB(O)c1cc(F)ccc1OCC1CCC2(CCCC2)O1.
What is the InChIKey of [5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid?
The InChIKey is ZJWBGMPBJWBHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BFO4/c17-11-3-4-14(13(9-11)16(18)19)20-10-12-5-8-15(21-12)6-1-2-7-15/h3-4,9,12,18-19H,1-2,5-8,10H2.
What are the key properties of [5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid?
[5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid has a molecular weight of 294.13 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid is sourced from PubChem (CID 102898830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).