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

C20H34BNO3 — CID 144637519

IUPACethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCC.COC1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C18H28BNO3.C2H6/c1-17(2)18(3,4)23-19(22-17)14-6-8-15(9-7-14)20-12-10-16(21-5)11-13-20;1-2/h6-9,16H,10-13H2,1-5H3;1-2H3
InChIKeyXLDQZLYUQFTEQH-UHFFFAOYSA-N
MW347.31 g/mol
LogP3.63
Rot. Bonds3

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

ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (PubChem CID 144637519) has the molecular formula C20H34BNO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.

Molecular Properties

Compound Nameethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
PubChem CID144637519
Molecular FormulaC20H34BNO3
Molecular Weight347.31 g/mol
Exact Mass347.26
IUPAC Nameethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCC.COC1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C18H28BNO3.C2H6/c1-17(2)18(3,4)23-19(22-17)14-6-8-15(9-7-14)20-12-10-16(21-5)11-13-20;1-2/h6-9,16H,10-13H2,1-5H3;1-2H3
InChIKeyXLDQZLYUQFTEQH-UHFFFAOYSA-N
XLogP3.63
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]oxysilane
CID 163388633
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
(3R)-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 89449024
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 78057872
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
CID 86710933
(3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 166093270
(2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone
CID 163396719
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine
CID 175475051
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 170991950
3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-ol
CID 172794168

Frequently Asked Questions

What is the IUPAC name of ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The IUPAC name of ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (CID 144637519) is ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.
What is the SMILES notation for ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The canonical SMILES for ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is CC.COC1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The InChIKey is XLDQZLYUQFTEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO3.C2H6/c1-17(2)18(3,4)23-19(22-17)14-6-8-15(9-7-14)20-12-10-16(21-5)11-13-20;1-2/h6-9,16H,10-13H2,1-5H3;1-2H3.
What are the key properties of ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine has a molecular weight of 347.31 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is sourced from PubChem (CID 144637519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).