1-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid

• ChemBase ID: 38636
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: C1CN(CC(=C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N1CCC=C(C1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H19NO4/c23-20(24)14-6-5-11-22(12-14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,6-10,19H,5,11-13H2,(H,23,24)
• InChIKey: BVZYISLKDUHKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-5,6-dihydro-2H-pyridine-3-carboxylic acid
• Synonyms: Fmoc-1,2,5,6-tetrahydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03095626
• PubChem SID: 161001943
• PubChem CID: 4526531

CALCULATED PROPERTIES

• Acid pKa: 4.259866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0394516
• LogD (pH = 7.4): 0.3098077
• Log P: 3.3016515
• Molar Refractivity: 97.9991 cm^3
• Polarizability: 38.550392 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false