1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine

C18H28BNO2 — CID 18525779

IUPAC1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
SMILESCC1(C)OB(c2ccc(CN3CCCCC3)cc2)OC1(C)C
InChIInChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)16-10-8-15(9-11-16)14-20-12-6-5-7-13-20/h8-11H,5-7,12-14H2,1-4H3
InChIKeyHJKVRMHVLINDRH-UHFFFAOYSA-N
MW301.24 g/mol
LogP2.97
Rot. Bonds3

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

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine (PubChem CID 18525779) has the molecular formula C18H28BNO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
PubChem CID18525779
Molecular FormulaC18H28BNO2
Molecular Weight301.24 g/mol
Exact Mass301.22
IUPAC Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
SMILESCC1(C)OB(c2ccc(CN3CCCCC3)cc2)OC1(C)C
InChIInChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)16-10-8-15(9-11-16)14-20-12-6-5-7-13-20/h8-11H,5-7,12-14H2,1-4H3
InChIKeyHJKVRMHVLINDRH-UHFFFAOYSA-N
XLogP2.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 52.97
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 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?
The IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine (CID 18525779) is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?
The canonical SMILES for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine is CC1(C)OB(c2ccc(CN3CCCCC3)cc2)OC1(C)C.
What is the InChIKey of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?
The InChIKey is HJKVRMHVLINDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)16-10-8-15(9-11-16)14-20-12-6-5-7-13-20/h8-11H,5-7,12-14H2,1-4H3.
What are the key properties of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine has a molecular weight of 301.24 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine is sourced from PubChem (CID 18525779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).