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

C21H34BNO3 — CID 113249561

IUPAC1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(CN2CCCC(C)(C)C2)c1
InChIInChI=1S/C21H34BNO3/c1-19(2)11-8-12-23(15-19)14-16-13-17(24-7)9-10-18(16)22-25-20(3,4)21(5,6)26-22/h9-10,13H,8,11-12,14-15H2,1-7H3
InChIKeyUPYVBJILBLGHPZ-UHFFFAOYSA-N
MW359.32 g/mol
LogP3.62
Rot. Bonds4

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

1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine (PubChem CID 113249561) has the molecular formula C21H34BNO3 and a molecular weight of 359.32 g/mol. Its IUPAC name is 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
PubChem CID113249561
Molecular FormulaC21H34BNO3
Molecular Weight359.32 g/mol
Exact Mass359.26
IUPAC Name1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(CN2CCCC(C)(C)C2)c1
InChIInChI=1S/C21H34BNO3/c1-19(2)11-8-12-23(15-19)14-16-13-17(24-7)9-10-18(16)22-25-20(3,4)21(5,6)26-22/h9-10,13H,8,11-12,14-15H2,1-7H3
InChIKeyUPYVBJILBLGHPZ-UHFFFAOYSA-N
XLogP3.62
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 53.62
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

2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302
[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium
CID 102102929
[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid
CID 65327541
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
1-[3-(6-methoxynaphthalen-1-yl)propyl]-3,3-dimethylpiperidine
CID 11573193
9-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 102876803
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole
CID 114273974
1-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-3,3-dimethylpiperidine
CID 170588217
3-ethyl-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65069026
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230
2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-methoxyphenol
CID 82977089
2-[2-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]-N-methylethanamine
CID 115464149

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine?
The IUPAC name of 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine (CID 113249561) is 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine.
What is the SMILES notation for 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine?
The canonical SMILES for 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine is COc1ccc(B2OC(C)(C)C(C)(C)O2)c(CN2CCCC(C)(C)C2)c1.
What is the InChIKey of 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine?
The InChIKey is UPYVBJILBLGHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO3/c1-19(2)11-8-12-23(15-19)14-16-13-17(24-7)9-10-18(16)22-25-20(3,4)21(5,6)26-22/h9-10,13H,8,11-12,14-15H2,1-7H3.
What are the key properties of 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine?
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine has a molecular weight of 359.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine is sourced from PubChem (CID 113249561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).