rel-(3R,4S)-4-amino-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 808940
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: N1(C[C@H]([C@@H](C1)N)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)N)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H20N2O4/c21-18-10-22(9-16(18)19(23)24)20(25)26-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,16-18H,9-11,21H2,(H,23,24)/t16-,18-/m1/s1
• InChIKey: IRRZNNXALININJ-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(3R,4S)-4-amino-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: rel-(3R,4S)-4-amino-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: TRANS-4-AMINO-1-FMOC-PYRROLIDINE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5199497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28539163
• LogD (pH = 7.4): -0.28485993
• Log P: -0.28300014
• Molar Refractivity: 95.3872 cm^3
• Polarizability: 38.47532 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%