methyl (2S)-4-oxo-1-(9-phenyl-9H-fluoren-9-yl)pyrrolidine-2-carboxylate

• ChemBase ID: 176041
• Molecular Formular: C25H21NO3
• Molecular Mass: 383.43914
• Monoisotopic Mass: 383.15214354
• SMILES: C1(=O)C[C@H](N(C1)C1(c2c(c3c1cccc3)cccc2)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CC(=O)CN1C1(c2ccccc2)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21NO3/c1-29-24(28)23-15-18(27)16-26(23)25(17-9-3-2-4-10-17)21-13-7-5-11-19(21)20-12-6-8-14-22(20)25/h2-14,23H,15-16H2,1H3/t23-/m0/s1
• InChIKey: XHFIQXFLZZNLNS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-oxo-1-(9-phenyl-9H-fluoren-9-yl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
• Synonyms: 4-Oxo-1-(9-phenyl-9H-fluoren-9-yl)-L-proline Methyl Ester; (2S)-4-Oxo-1-(9-phenylfluorenyl)-proline Methyl Ester

Database IDs

• CAS Number: 160882-76-8
• PubChem SID: 164231951
• PubChem CID: 11811064

CALCULATED PROPERTIES

• Acid pKa: 15.236795
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5954113
• LogD (pH = 7.4): 4.602793
• Log P: 4.6028886
• Molar Refractivity: 112.4915 cm^3
• Polarizability: 44.695637 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Diethyl Ether
• Apperance: White Solid