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

C12H13BFNO4 — CID 91759237

IUPAC[3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
SMILESO=C1CCN(C(=O)c2ccc(B(O)O)cc2F)CC1
InChIInChI=1S/C12H13BFNO4/c14-11-7-8(13(18)19)1-2-10(11)12(17)15-5-3-9(16)4-6-15/h1-2,7,18-19H,3-6H2
InChIKeyMSAKQRLCLGEWNN-UHFFFAOYSA-N
MW265.05 g/mol
LogP-0.69
Rot. Bonds2

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

[3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid (PubChem CID 91759237) has the molecular formula C12H13BFNO4 and a molecular weight of 265.05 g/mol. Its IUPAC name is [3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
PubChem CID91759237
Molecular FormulaC12H13BFNO4
Molecular Weight265.05 g/mol
Exact Mass265.09
IUPAC Name[3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
SMILESO=C1CCN(C(=O)c2ccc(B(O)O)cc2F)CC1
InChIInChI=1S/C12H13BFNO4/c14-11-7-8(13(18)19)1-2-10(11)12(17)15-5-3-9(16)4-6-15/h1-2,7,18-19H,3-6H2
InChIKeyMSAKQRLCLGEWNN-UHFFFAOYSA-N
XLogP-0.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 5-0.69
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

[4-fluoro-3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
CID 91759364
[3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
CID 44886949
1-(2,4-difluoro-5-methylbenzoyl)piperidin-4-one
CID 112548248
1-(2,4-dichlorobenzoyl)piperidin-4-one
CID 24690626
1-(4-chloro-2-hydroxybenzoyl)piperidin-4-one
CID 24706727
1-(2,4-dimethylbenzoyl)piperidin-4-one
CID 24709834
1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one
CID 104929759
[3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid
CID 142899649
1-(2-hydroxybenzoyl)piperidin-4-one
CID 24689914
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
1-(2-chlorobenzoyl)piperidin-4-one
CID 24693065
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid (CID 91759237) is [3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid is O=C1CCN(C(=O)c2ccc(B(O)O)cc2F)CC1.
What is the InChIKey of [3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid?
The InChIKey is MSAKQRLCLGEWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BFNO4/c14-11-7-8(13(18)19)1-2-10(11)12(17)15-5-3-9(16)4-6-15/h1-2,7,18-19H,3-6H2.
What are the key properties of [3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid?
[3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid has a molecular weight of 265.05 g/mol, XLogP of -0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid is sourced from PubChem (CID 91759237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).