[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid

C14H21BFNO3 — CID 102966004

IUPAC[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCOC1CN(Cc2cc(F)cc(B(O)O)c2)CCC1C
InChIInChI=1S/C14H21BFNO3/c1-10-3-4-17(9-14(10)20-2)8-11-5-12(15(18)19)7-13(16)6-11/h5-7,10,14,18-19H,3-4,8-9H2,1-2H3
InChIKeyBGROLYXYGRBOMA-UHFFFAOYSA-N
MW281.14 g/mol
LogP0.36
Rot. Bonds4

About [3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid

[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 102966004) has the molecular formula C14H21BFNO3 and a molecular weight of 281.14 g/mol. Its IUPAC name is [3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
PubChem CID102966004
Molecular FormulaC14H21BFNO3
Molecular Weight281.14 g/mol
Exact Mass281.16
IUPAC Name[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCOC1CN(Cc2cc(F)cc(B(O)O)c2)CCC1C
InChIInChI=1S/C14H21BFNO3/c1-10-3-4-17(9-14(10)20-2)8-11-5-12(15(18)19)7-13(16)6-11/h5-7,10,14,18-19H,3-4,8-9H2,1-2H3
InChIKeyBGROLYXYGRBOMA-UHFFFAOYSA-N
XLogP0.36
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 50.36
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

[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid
CID 79700698
[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79710898
2-bromo-6-methoxy-4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenol
CID 102677741
[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79709750
[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 79710639
3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine
CID 102960013
[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 114596163
(3R,4R)-3-methoxy-4-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine
CID 124620281
7-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 102963359
[5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid
CID 103537531
4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 102964582
1-(2,5-difluorophenyl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960397

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid (CID 102966004) is [3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid is COC1CN(Cc2cc(F)cc(B(O)O)c2)CCC1C.
What is the InChIKey of [3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is BGROLYXYGRBOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BFNO3/c1-10-3-4-17(9-14(10)20-2)8-11-5-12(15(18)19)7-13(16)6-11/h5-7,10,14,18-19H,3-4,8-9H2,1-2H3.
What are the key properties of [3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 281.14 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 102966004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).