1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 92183
• Molecular Formular: C24H24N2O6
• Molecular Mass: 436.45716
• Monoisotopic Mass: 436.1634365
• SMILES: N1(C(=O)OCC2c3c(cccc3)c3c2cccc3)CCN(CC1C(=O)O)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)N1CCN(C(C1)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H24N2O6/c1-2-13-31-23(29)25-11-12-26(21(14-25)22(27)28)24(30)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: HQKQHTTWUFGNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• Synonyms: 4-allyl 1-(9-H-fluoren-9-ylmethyl) hydrogen piperazine-1,2,4-tricarboxylate; 4-Allyl 1-(9-H-fluoren-9-ylmethyl) hydrogen piperazine-1,2,4-tricarboxylate; 4-[(Allyloxy)carbonyl]piperazine-2-carboxylic acid, N1-FMOC protected 97%

Database IDs

• CAS Number: 898289-65-1
• MDL Number: MFCD03094919
• PubChem SID: 162078881
• PubChem CID: 18525945

CALCULATED PROPERTIES

• Acid pKa: 3.6872663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5256318
• LogD (pH = 7.4): 0.026181335
• 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

Physical Property

• Melting Point: 61.5-62.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%