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

• ChemBase ID: 92818
• Molecular Formular: C25H28N2O6
• Molecular Mass: 452.49962
• Monoisotopic Mass: 452.19473663
• SMILES: O(C(=O)N1C(CN(CC1)C(=O)OC(C)(C)C)C(=O)O)CC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)OCC1c2ccccc2c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28N2O6/c1-25(2,3)33-23(30)26-12-13-27(21(14-26)22(28)29)24(31)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: QXTDDEUDYKMSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)carbonyl]-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid; 4-[(tert-butoxy)carbonyl]-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid
• Synonyms: 4-Boc-1-Fmoc-2-piperazinecarboxylic acid; 4-(tert-Butoxycarbonyl)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-piperazinecarboxylic acid; 2-Piperazinecarboxylic acid, N1-FMOC protected, N4-BOC protected 97%

Database IDs

• CAS Number: 183742-23-6
• MDL Number: MFCD01076311
• PubChem SID: 162079516
• PubChem CID: 2756798

CALCULATED PROPERTIES

• Acid pKa: 3.7570682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9157809
• LogD (pH = 7.4): 0.37787634
• Log P: 3.6594498
• Molar Refractivity: 120.4757 cm^3
• Polarizability: 48.07006 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-170°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%