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

C18H26BNO3 — CID 46739027

IUPACpiperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2cccc(C(=O)N3CCCCC3)c2)OC1(C)C
InChIInChI=1S/C18H26BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-8-9-14(13-15)16(21)20-11-6-5-7-12-20/h8-10,13H,5-7,11-12H2,1-4H3
InChIKeyWACUHMBKMIVYKO-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.61
Rot. Bonds2

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

piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 46739027) has the molecular formula C18H26BNO3 and a molecular weight of 315.22 g/mol. Its IUPAC name is piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID46739027
Molecular FormulaC18H26BNO3
Molecular Weight315.22 g/mol
Exact Mass315.20
IUPAC Namepiperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2cccc(C(=O)N3CCCCC3)c2)OC1(C)C
InChIInChI=1S/C18H26BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-8-9-14(13-15)16(21)20-11-6-5-7-12-20/h8-10,13H,5-7,11-12H2,1-4H3
InChIKeyWACUHMBKMIVYKO-UHFFFAOYSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 46739027) is piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2cccc(C(=O)N3CCCCC3)c2)OC1(C)C.
What is the InChIKey of piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is WACUHMBKMIVYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-8-9-14(13-15)16(21)20-11-6-5-7-12-20/h8-10,13H,5-7,11-12H2,1-4H3.
What are the key properties of piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 315.22 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 46739027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).