4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine

C20H32BNO5 — CID 156707447

IUPAC4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1OCC1CCNCC1
InChIInChI=1S/C20H32BNO5/c1-19(2)20(3,4)27-21(26-19)15-11-16(23-5)18(17(12-15)24-6)25-13-14-7-9-22-10-8-14/h11-12,14,22H,7-10,13H2,1-6H3
InChIKeyYINJBSVSKRRATL-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.38
Rot. Bonds6

About 4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine

4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine (PubChem CID 156707447) has the molecular formula C20H32BNO5 and a molecular weight of 377.29 g/mol. Its IUPAC name is 4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine
PubChem CID156707447
Molecular FormulaC20H32BNO5
Molecular Weight377.29 g/mol
Exact Mass377.24
IUPAC Name4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1OCC1CCNCC1
InChIInChI=1S/C20H32BNO5/c1-19(2)20(3,4)27-21(26-19)15-11-16(23-5)18(17(12-15)24-6)25-13-14-7-9-22-10-8-14/h11-12,14,22H,7-10,13H2,1-6H3
InChIKeyYINJBSVSKRRATL-UHFFFAOYSA-N
XLogP2.38
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine?
The IUPAC name of 4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine (CID 156707447) is 4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine.
What is the SMILES notation for 4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine?
The canonical SMILES for 4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine is COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1OCC1CCNCC1.
What is the InChIKey of 4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine?
The InChIKey is YINJBSVSKRRATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BNO5/c1-19(2)20(3,4)27-21(26-19)15-11-16(23-5)18(17(12-15)24-6)25-13-14-7-9-22-10-8-14/h11-12,14,22H,7-10,13H2,1-6H3.
What are the key properties of 4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine?
4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine has a molecular weight of 377.29 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine is sourced from PubChem (CID 156707447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).