(2S,3R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid

• ChemBase ID: 39140
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: C1CN([C@@H]([C@H]1c1ccccc1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N1CC[C@@H]([C@H]1C(=O)O)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO4/c28-25(29)24-18(17-8-2-1-3-9-17)14-15-27(24)26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23-24H,14-16H2,(H,28,29)/t18-,24+/m1/s1
• InChIKey: XZINBBVSLWSWBO-KOSHJBKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,3R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
• Synonyms: Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD01860724
• PubChem SID: 161002447
• PubChem CID: 45356727

CALCULATED PROPERTIES

• Acid pKa: 3.845025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1580372
• LogD (pH = 7.4): 1.5756345
• Log P: 4.8167596
• Molar Refractivity: 116.8328 cm^3
• Polarizability: 46.554523 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false