[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

C18H25BFNO4 — CID 164886377

IUPAC[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCC(O)CC3)c(F)c2)OC1(C)C
InChIInChI=1S/C18H25BFNO4/c1-17(2)18(3,4)25-19(24-17)12-5-6-14(15(20)11-12)16(23)21-9-7-13(22)8-10-21/h5-6,11,13,22H,7-10H2,1-4H3
InChIKeyWQCLDLIVJDFBDR-UHFFFAOYSA-N
MW349.21 g/mol
LogP1.72
Rot. Bonds2

About [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 164886377) has the molecular formula C18H25BFNO4 and a molecular weight of 349.21 g/mol. Its IUPAC name is [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID164886377
Molecular FormulaC18H25BFNO4
Molecular Weight349.21 g/mol
Exact Mass349.19
IUPAC Name[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCC(O)CC3)c(F)c2)OC1(C)C
InChIInChI=1S/C18H25BFNO4/c1-17(2)18(3,4)25-19(24-17)12-5-6-14(15(20)11-12)16(23)21-9-7-13(22)8-10-21/h5-6,11,13,22H,7-10H2,1-4H3
InChIKeyWQCLDLIVJDFBDR-UHFFFAOYSA-N
XLogP1.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 164886377) is [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is CC1(C)OB(c2ccc(C(=O)N3CCC(O)CC3)c(F)c2)OC1(C)C.
What is the InChIKey of [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is WQCLDLIVJDFBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO4/c1-17(2)18(3,4)25-19(24-17)12-5-6-14(15(20)11-12)16(23)21-9-7-13(22)8-10-21/h5-6,11,13,22H,7-10H2,1-4H3.
What are the key properties of [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 349.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 164886377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).