3-(4-{[(9H-fluoren-9-yl)methoxy]carbonyl}morpholin-3-yl)propanoic acid

• ChemBase ID: 811979
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: C1(COCCN1C(=O)OCC1c2ccccc2c2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1COCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO5/c24-21(25)10-9-15-13-27-12-11-23(15)22(26)28-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-14H2,(H,24,25)
• InChIKey: WSFJOVZKNJSBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[(9H-fluoren-9-yl)methoxy]carbonyl}morpholin-3-yl)propanoic acid
• IUPAC Traditional name: 3-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}propanoic acid
• Synonyms: 4-FMOC-3-(2-CARBOXY-ETHYL)-MORPHOLINE

Database IDs

• CAS Number: 885274-10-2

CALCULATED PROPERTIES

• Acid pKa: 4.072933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6275712
• LogD (pH = 7.4): -0.04858649
• Log P: 3.0671694
• Molar Refractivity: 103.179 cm^3
• Polarizability: 41.32508 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%