(2S,5R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase ID: 39145
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c1ccc(cc1)[C@@H]1N([C@@H](CC1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](N1C(=O)OCC1c2ccccc2c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C26H23NO4/c28-25(29)24-15-14-23(17-8-2-1-3-9-17)27(24)26(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-24H,14-16H2,(H,28,29)/t23-,24+/m1/s1
• InChIKey: JEEBFSSXASHKSF-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,5R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
• Synonyms: (2S,5R)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid; Fmoc-(2S,5R)-5-phenyl-pyrrolidine-2-carboxylic acid; Fmoc-(2S,4S)-4-phenyl-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 215190-21-9; 269078-71-9
• MDL Number: MFCD00673788; MFCD01074697
• PubChem SID: 161002452
• PubChem CID: 2756140

CALCULATED PROPERTIES

• Acid pKa: 3.8404262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4390616
• LogD (pH = 7.4): 1.8588732
• Log P: 5.102223
• Molar Refractivity: 116.549 cm^3
• Polarizability: 46.552536 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%