methyl (2S,4R)-4-hydroxy-1-(9-phenyl-9H-fluoren-9-yl)pyrrolidine-2-carboxylate

• ChemBase ID: 171069
• Molecular Formular: C25H23NO3
• Molecular Mass: 385.45502
• Monoisotopic Mass: 385.1677936
• SMILES: [C@H]1(C[C@H](N(C1)C1(c2c(c3c1cccc3)cccc2)c1ccccc1)C(=O)OC)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1(c2ccccc2)c2ccccc2c2c1cccc2)O
• InChI: InChI=1S/C25H23NO3/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/h2-14,18,23,27H,15-16H2,1H3/t18-,23+/m1/s1
• InChIKey: MJIVTEQYUJILHQ-JPYJTQIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-hydroxy-1-(9-phenyl-9H-fluoren-9-yl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
• Synonyms: (4R, 2S)-4-Hydroxy-1-(9-phenyl-9H-fluoren-9-yl)-proline Methyl Ester

Database IDs

• CAS Number: 179990-59-1
• PubChem SID: 164226979
• PubChem CID: 11111807

CALCULATED PROPERTIES

• Acid pKa: 14.811758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6955018
• LogD (pH = 7.4): 3.9942293
• Log P: 4.1150374
• Molar Refractivity: 113.5744 cm^3
• Polarizability: 45.246635 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Tan Solid
• Melting Point: 63-66°C°C

Safety Information

• Storage Condition: Refrigerator