CAS 479353-63-4|4-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid|1-Boc-4-(4-Carboxybenzyl)piperazine|4-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}methyl)benzoic acid|4-(4-Carboxybenzyl)p...

General Information

Structure

Molecular Formula

C₁₇H₂₄N₂O₄

Molecular Mass

320.38346

Exact Mass

320.17360726

Charge

InChI

InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)12-13-4-6-14(7-5-13)15(20)21/h4-7H,8-12H2,1-3H3,(H,20,21)

InChIKey

JGOFKAHLQQITIG-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCN(CC1)Cc1ccc(cc1)C(=O)O)OC(C)(C)C

Isomeric Smiles

N1(CCN(CC1)Cc1ccc(cc1)C(=O)O)C(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

3.657623

H Acceptors

H Donor

LogD (pH = 5.5)

-0.16142191

LogD (pH = 7.4)

-0.6799598

Log P

-0.16166261

Molar Refractivity

87.6074

Polarizability

33.78237

Polar Surface Area

70.08

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid

Synonyms

1-Boc-4-(4-Carboxybenzyl)piperazine4-(4-Carboxybenzyl)piperazine, N1-BOC protected4-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]methyl}benzoic acidtert-Butyl 4-(4-carboxybenzyl)piperazine-1-carboxylate4-(4-CARBOXYBENZYL)PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

IUPAC name

4-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}methyl)benzoic acid

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number