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

• ChemBase ID: 101814
• Molecular Formular: C24H24N2O6
• Molecular Mass: 436.45716
• Monoisotopic Mass: 436.1634365
• SMILES: N1([C@@H](CN(C(=O)OCC=C)CC1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: C=CCOC(=O)N1CCN([C@@H](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)/t21-/m0/s1
• InChIKey: HQKQHTTWUFGNQG-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: (2S)-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 (2S)-piperazine-1,2,4-tricarboxylate

Database IDs

• CAS Number: 915707-71-0
• MDL Number: MFCD09879989
• PubChem SID: 162089174
• PubChem CID: 24229782

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

Product Information

• Purity: 97%