CAS 874297-80-0|3-cyclopentyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea|4-[(Cyclopentylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%|4-(3-Cyclopentylureido)benzeneboronic acid, ...

General Information

Structure

Molecular Formula

C₁₈H₂₇BN₂O₃

Molecular Mass

330.22958

Exact Mass

330.21147313

Charge

InChI

InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)13-9-11-15(12-10-13)21-16(22)20-14-7-5-6-8-14/h9-12,14H,5-8H2,1-4H3,(H2,20,21,22)

InChIKey

XIRYAWDMLJRGHR-UHFFFAOYSA-N

Canonic Smiles

O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NC1CCCC1

Isomeric Smiles

O1C(C)(C)C(C)(C)OB1c1ccc(cc1)NC(=O)NC1CCCC1

Calculated Properties

JChem

Acid pKa

12.727332

H Acceptors

H Donor

LogD (pH = 5.5)

4.39

LogD (pH = 7.4)

4.389998

Log P

4.39

Molar Refractivity

90.5627

Polarizability

36.64987

Polar Surface Area

59.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-cyclopentyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Synonyms

4-[(Cyclopentylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%4-(3-Cyclopentylureido)benzeneboronic acid, pinacol ester1-Cyclopentyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea4-(3-环戊基脲)苯硼酸频哪酯4-(3-Cyclopentylureido)benzeneboronic acid pinacol ester1-Cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

IUPAC name

3-cyclopentyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID