(2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine

C25H36BNO3 — CID 68907869

IUPAC(2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine
SMILESC[C@@H]1CCC[C@H](C)N1CCOc1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1
InChIInChI=1S/C25H36BNO3/c1-18-8-7-9-19(2)27(18)14-15-28-23-13-11-20-10-12-22(16-21(20)17-23)26-29-24(3,4)25(5,6)30-26/h10-13,16-19H,7-9,14-15H2,1-6H3/t18-,19+
InChIKeySHDRRQGDSXQOLS-KDURUIRLSA-N
MW409.38 g/mol
LogP4.78
Rot. Bonds5

About (2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine

(2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine (PubChem CID 68907869) has the molecular formula C25H36BNO3 and a molecular weight of 409.38 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine
PubChem CID68907869
Molecular FormulaC25H36BNO3
Molecular Weight409.38 g/mol
Exact Mass409.28
IUPAC Name(2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine
SMILESC[C@@H]1CCC[C@H](C)N1CCOc1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1
InChIInChI=1S/C25H36BNO3/c1-18-8-7-9-19(2)27(18)14-15-28-23-13-11-20-10-12-22(16-21(20)17-23)26-29-24(3,4)25(5,6)30-26/h10-13,16-19H,7-9,14-15H2,1-6H3/t18-,19+
InChIKeySHDRRQGDSXQOLS-KDURUIRLSA-N
XLogP4.78
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine?
The IUPAC name of (2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine (CID 68907869) is (2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine is C[C@@H]1CCC[C@H](C)N1CCOc1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine?
The InChIKey is SHDRRQGDSXQOLS-KDURUIRLSA-N. The full InChI is InChI=1S/C25H36BNO3/c1-18-8-7-9-19(2)27(18)14-15-28-23-13-11-20-10-12-22(16-21(20)17-23)26-29-24(3,4)25(5,6)30-26/h10-13,16-19H,7-9,14-15H2,1-6H3/t18-,19+.
What are the key properties of (2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine?
(2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine has a molecular weight of 409.38 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine is sourced from PubChem (CID 68907869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).