2-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperidin-4-ylidene)acetic acid

• ChemBase ID: 812026
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: C1(=CC(=O)O)CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: OC(=O)C=C1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H21NO4/c24-21(25)13-15-9-11-23(12-10-15)22(26)27-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,13,20H,9-12,14H2,(H,24,25)
• InChIKey: BHZRISRNYKBAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperidin-4-ylidene)acetic acid
• IUPAC Traditional name: {1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-4-ylidene}acetic acid
• Synonyms: 1-FMOC-4-CARBOXYMETHYLENE-PIPERIDINE

Database IDs

• CAS Number: 885274-82-8

CALCULATED PROPERTIES

• Acid pKa: 4.2952414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2091246
• LogD (pH = 7.4): 0.47167015
• Log P: 3.4381235
• Molar Refractivity: 102.679 cm^3
• Polarizability: 40.393456 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%