[2-(azetidin-1-ylmethyl)phenyl]boronic acid

C10H14BNO2 — CID 175402198

IUPAC[2-(azetidin-1-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccccc1CN1CCC1
InChIInChI=1S/C10H14BNO2/c13-11(14)10-5-2-1-4-9(10)8-12-6-3-7-12/h1-2,4-5,13-14H,3,6-8H2
InChIKeyVKJKVPGFRUXUJK-UHFFFAOYSA-N
MW191.04 g/mol
LogP-0.43
Rot. Bonds3

About [2-(azetidin-1-ylmethyl)phenyl]boronic acid

[2-(azetidin-1-ylmethyl)phenyl]boronic acid (PubChem CID 175402198) has the molecular formula C10H14BNO2 and a molecular weight of 191.04 g/mol. Its IUPAC name is [2-(azetidin-1-ylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(azetidin-1-ylmethyl)phenyl]boronic acid
PubChem CID175402198
Molecular FormulaC10H14BNO2
Molecular Weight191.04 g/mol
Exact Mass191.11
IUPAC Name[2-(azetidin-1-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccccc1CN1CCC1
InChIInChI=1S/C10H14BNO2/c13-11(14)10-5-2-1-4-9(10)8-12-6-3-7-12/h1-2,4-5,13-14H,3,6-8H2
InChIKeyVKJKVPGFRUXUJK-UHFFFAOYSA-N
XLogP-0.43
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.04
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
[3-(azetidin-1-ylmethyl)-2-pyridinyl]boronic acid
CID 175402193
[2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid
CID 54970678
1-[(2-methylsulfanylphenyl)methyl]azetidine
CID 131107256
[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
[2-[[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 102481746
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
2-(pyrrolidin-1-ylmethyl)benzenethiol
CID 46785608
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55070158
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098

Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-1-ylmethyl)phenyl]boronic acid?
The IUPAC name of [2-(azetidin-1-ylmethyl)phenyl]boronic acid (CID 175402198) is [2-(azetidin-1-ylmethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(azetidin-1-ylmethyl)phenyl]boronic acid?
The canonical SMILES for [2-(azetidin-1-ylmethyl)phenyl]boronic acid is OB(O)c1ccccc1CN1CCC1.
What is the InChIKey of [2-(azetidin-1-ylmethyl)phenyl]boronic acid?
The InChIKey is VKJKVPGFRUXUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO2/c13-11(14)10-5-2-1-4-9(10)8-12-6-3-7-12/h1-2,4-5,13-14H,3,6-8H2.
What are the key properties of [2-(azetidin-1-ylmethyl)phenyl]boronic acid?
[2-(azetidin-1-ylmethyl)phenyl]boronic acid has a molecular weight of 191.04 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-1-ylmethyl)phenyl]boronic acid is sourced from PubChem (CID 175402198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).