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

C12H14BNO4 — CID 44886949

IUPAC[3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
SMILESO=C1CCN(C(=O)c2cccc(B(O)O)c2)CC1
InChIInChI=1S/C12H14BNO4/c15-11-4-6-14(7-5-11)12(16)9-2-1-3-10(8-9)13(17)18/h1-3,8,17-18H,4-7H2
InChIKeyATSICDGBVQTFMX-UHFFFAOYSA-N
MW247.06 g/mol
LogP-0.83
Rot. Bonds2

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

[3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid (PubChem CID 44886949) has the molecular formula C12H14BNO4 and a molecular weight of 247.06 g/mol. Its IUPAC name is [3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
PubChem CID44886949
Molecular FormulaC12H14BNO4
Molecular Weight247.06 g/mol
Exact Mass247.10
IUPAC Name[3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
SMILESO=C1CCN(C(=O)c2cccc(B(O)O)c2)CC1
InChIInChI=1S/C12H14BNO4/c15-11-4-6-14(7-5-11)12(16)9-2-1-3-10(8-9)13(17)18/h1-3,8,17-18H,4-7H2
InChIKeyATSICDGBVQTFMX-UHFFFAOYSA-N
XLogP-0.83
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 5-0.83
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

1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
[4-fluoro-3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
CID 91759364
[3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
CID 91759237
[3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid
CID 166406859
4-(4-oxopiperidine-1-carbonyl)benzoic acid
CID 2757374
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
1-(4-bromo-3-chlorobenzoyl)piperidin-4-one
CID 81295410
1-(4-chloro-3-iodobenzoyl)piperidin-4-one
CID 67568903
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721

Frequently Asked Questions

What is the IUPAC name of [3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid?
The IUPAC name of [3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid (CID 44886949) is [3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid.
What is the SMILES notation for [3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid?
The canonical SMILES for [3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid is O=C1CCN(C(=O)c2cccc(B(O)O)c2)CC1.
What is the InChIKey of [3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid?
The InChIKey is ATSICDGBVQTFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO4/c15-11-4-6-14(7-5-11)12(16)9-2-1-3-10(8-9)13(17)18/h1-3,8,17-18H,4-7H2.
What are the key properties of [3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid?
[3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid has a molecular weight of 247.06 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid is sourced from PubChem (CID 44886949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).