2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine

C25H42BNO3 — CID 122393403

IUPAC2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine
SMILESCC1(C)CCCC(C)(C)N1OC(CCc1ccccc1)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H42BNO3/c1-22(2)17-12-18-23(3,4)27(22)28-21(16-15-20-13-10-9-11-14-20)19-26-29-24(5,6)25(7,8)30-26/h9-11,13-14,21H,12,15-19H2,1-8H3
InChIKeyGUTINKUHEYHATB-UHFFFAOYSA-N
MW415.43 g/mol
LogP6.05
Rot. Bonds7

About 2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine

2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine (PubChem CID 122393403) has the molecular formula C25H42BNO3 and a molecular weight of 415.43 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine
PubChem CID122393403
Molecular FormulaC25H42BNO3
Molecular Weight415.43 g/mol
Exact Mass415.33
IUPAC Name2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine
SMILESCC1(C)CCCC(C)(C)N1OC(CCc1ccccc1)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H42BNO3/c1-22(2)17-12-18-23(3,4)27(22)28-21(16-15-20-13-10-9-11-14-20)19-26-29-24(5,6)25(7,8)30-26/h9-11,13-14,21H,12,15-19H2,1-8H3
InChIKeyGUTINKUHEYHATB-UHFFFAOYSA-N
XLogP6.05
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 56.05
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

(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile
CID 146168343
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
methoxy-dimethyl-[(1S)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]silane
CID 154719088
4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane
CID 165416659
methyl 3-phenyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanoate
CID 13213172
methoxymethane;2,2,6,6-tetramethyl-1-phenylmethoxypiperidine
CID 142146292
chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine
CID 91166169
[4-[1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]methanol
CID 11666460
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
N-methyl-1-(2-methyloxan-2-yl)-3-phenylpropan-1-amine
CID 80684297
4-[2-phenyl-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]benzonitrile
CID 102460269
4,4,5,5-tetramethyl-2-[(3R)-5-phenylpent-1-en-3-yl]-1,3,2-dioxaborolane
CID 102582096

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine?
The IUPAC name of 2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine (CID 122393403) is 2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine.
What is the SMILES notation for 2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine?
The canonical SMILES for 2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine is CC1(C)CCCC(C)(C)N1OC(CCc1ccccc1)CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine?
The InChIKey is GUTINKUHEYHATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BNO3/c1-22(2)17-12-18-23(3,4)27(22)28-21(16-15-20-13-10-9-11-14-20)19-26-29-24(5,6)25(7,8)30-26/h9-11,13-14,21H,12,15-19H2,1-8H3.
What are the key properties of 2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine?
2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine has a molecular weight of 415.43 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine is sourced from PubChem (CID 122393403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).