[3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid

C18H19BBrNO3 — CID 166406859

IUPAC[3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid
SMILESO=C(c1cccc(B(O)O)c1)N1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BBrNO3/c20-17-6-4-13(5-7-17)14-8-10-21(11-9-14)18(22)15-2-1-3-16(12-15)19(23)24/h1-7,12,14,23-24H,8-11H2
InChIKeyYKMCRJCRUOMLCU-UHFFFAOYSA-N
MW388.07 g/mol
LogP2.15
Rot. Bonds3

About [3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid

[3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid (PubChem CID 166406859) has the molecular formula C18H19BBrNO3 and a molecular weight of 388.07 g/mol. Its IUPAC name is [3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid
PubChem CID166406859
Molecular FormulaC18H19BBrNO3
Molecular Weight388.07 g/mol
Exact Mass387.06
IUPAC Name[3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid
SMILESO=C(c1cccc(B(O)O)c1)N1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BBrNO3/c20-17-6-4-13(5-7-17)14-8-10-21(11-9-14)18(22)15-2-1-3-16(12-15)19(23)24/h1-7,12,14,23-24H,8-11H2
InChIKeyYKMCRJCRUOMLCU-UHFFFAOYSA-N
XLogP2.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.07
LogP ≤ 52.15
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

[3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
CID 44886949
(3-fluorophenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 22585654
[3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid
CID 68850355
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
(4-bromophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 90522383
(5-bromothiophen-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581702
(4-phenylpiperidin-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 24660134
[3-(3-hydroxyoxetan-3-yl)phenyl]-[4-(4-methylphenyl)piperidin-1-yl]methanone
CID 156537068
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid
CID 90206990
(3-bromophenyl)-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 110725789

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid?
The IUPAC name of [3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid (CID 166406859) is [3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid.
What is the SMILES notation for [3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid?
The canonical SMILES for [3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid is O=C(c1cccc(B(O)O)c1)N1CCC(c2ccc(Br)cc2)CC1.
What is the InChIKey of [3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid?
The InChIKey is YKMCRJCRUOMLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BBrNO3/c20-17-6-4-13(5-7-17)14-8-10-21(11-9-14)18(22)15-2-1-3-16(12-15)19(23)24/h1-7,12,14,23-24H,8-11H2.
What are the key properties of [3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid?
[3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid has a molecular weight of 388.07 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid is sourced from PubChem (CID 166406859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).