4-{[(9H-fluoren-9-yl)methoxy]carbonyl}-1-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 811169
• Molecular Formular: C24H24N2O6
• Molecular Mass: 436.45716
• Monoisotopic Mass: 436.1634365
• SMILES: C1(CN(CCN1C(=O)OCC=C)C(=O)OCC1c2ccccc2c2ccccc12)C(=O)O
• Canonical SMILES: C=CCOC(=O)N1CCN(CC1C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H24N2O6/c1-2-13-31-24(30)26-12-11-25(14-21(26)22(27)28)23(29)32-15-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h2-10,20-21H,1,11-15H2,(H,27,28)
• InChIKey: SOJHALTUEUWPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9H-fluoren-9-yl)methoxy]carbonyl}-1-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[(9H-fluoren-9-ylmethoxy)carbonyl]-1-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• Synonyms: PIPERAZINE-1,2,4-TRICARBOXYLIC ACID 1-ALLYL ESTER 4-(9H-FLUOREN-9-YLMETHYL) ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.6595411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.498853
• LogD (pH = 7.4): 0.015416965
• Log P: 3.33674
• Molar Refractivity: 115.8328 cm^3
• Polarizability: 45.98787 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%