CAS 936250-21-4|tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate|2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester|tert-butyl 4-...

General Information

Structure

Molecular Formula

C₂₀H₃₂BN₃O₄

Molecular Mass

389.29678

Exact Mass

389.24858692

Charge

InChI

InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-14-15(8-9-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3

InChIKey

NQBNJXYYAKBREJ-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCN(CC1)c1nccc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C

Isomeric Smiles

n1ccc(cc1N1CCN(CC1)C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.106903

LogD (pH = 7.4)

4.1151934

Log P

4.1153

Molar Refractivity

104.0488

Polarizability

41.999786

Polar Surface Area

64.13

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

Synonyms

2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-4-(4,4,5,5-tetramethyl,1,3,2-dioxaborolan-2-yl)pyridine2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]pyridine-4-boronic acid, pinacol ester

IUPAC Traditional name

tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number