1-(9H-fluoren-9-ylmethyl) 2-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

• ChemBase ID: 52599
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: [C@@H]1(CN([C@@H](C1)C(=O)OC)C(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)OCC1c2ccccc2c2c1cccc2)O
• InChI: InChI=1S/C21H21NO5/c1-26-20(24)19-10-13(23)11-22(19)21(25)27-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-19,23H,10-12H2,1H3/t13-,19+/m1/s1
• InChIKey: AWCMBJJPVSUPSS-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-fluoren-9-ylmethyl) 2-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-(9H-fluoren-9-ylmethyl) 2-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
• Synonyms: N-Fmoc-trans-4-hydroxy-L-proline methyl ester

Database IDs

• CAS Number: 122350-59-8
• MDL Number: MFCD12545917
• PubChem SID: 162057362
• PubChem CID: 10981426

CALCULATED PROPERTIES

• Acid pKa: 14.7892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.316179
• LogD (pH = 7.4): 2.316179
• Log P: 2.316179
• Molar Refractivity: 98.3532 cm^3
• Polarizability: 39.665325 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%