CAS 218278-58-1|1-(tert-butoxycarbonyl)-4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid|Piperazine-2-carboxylic acid, N1-BOC protected, N4-FMOC protected 97%|1-(tert-butoxycarbonyl)...

General Information

Structure

Molecular Formula

C₂₅H₂₈N₂O₆

Molecular Mass

452.49962

Exact Mass

452.19473663

Charge

InChI

InChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-13-12-26(14-21(27)22(28)29)23(30)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,28,29)

InChIKey

ZVHNNCSUTNWKFC-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1CN(CCN1C(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

N1(C(=O)OC(C)(C)C)CCN(CC1C(=O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2

Calculated Properties

JChem

Acid pKa

3.7410321

H Acceptors

H Donor

LogD (pH = 5.5)

1.900287

LogD (pH = 7.4)

0.370976

Log P

3.6594498

Molar Refractivity

120.4757

Polarizability

48.07006

Polar Surface Area

96.38

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-(tert-butoxycarbonyl)-4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid

Synonyms

Piperazine-2-carboxylic acid, N1-BOC protected, N4-FMOC protected 97%1-(tert-butoxycarbonyl)-4-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-piperazinecarboxylic acid1-(tert-Butoxycarbonyl)-4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acidPiperazine-1,2,4-tricarboxylic acid 1-tert-butyl ester 4-(9H-fluoren-9-ylmethyl) ester

IUPAC name

1-[(tert-butoxy)carbonyl]-4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid 1-[(tert-butoxy)carbonyl]-4-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperazine-2-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties