9H-fluoren-9-ylmethyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 152118
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N1CCC[C@H]1CO
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO3/c22-12-14-6-5-11-21(14)20(23)24-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,14,19,22H,5-6,11-13H2/t14-/m0/s1
• InChIKey: HJUXXCOVGMCKQL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-1-Fmoc-2-pyrrolidinemethanol; N-Fmoc-L-prolinol; (S)-1-Fmoc-2-吡咯烷甲醇; N-Fmoc-L-脯氨醇

Database IDs

• CAS Number: 148625-77-8
• MDL Number: MFCD00235942
• Beilstein Number: 8789847
• PubChem SID: 24870938; 162246263
• PubChem CID: 688635

CALCULATED PROPERTIES

• Acid pKa: 15.08814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.997708
• LogD (pH = 7.4): 2.997708
• Log P: 2.997708
• Molar Refractivity: 92.3988 cm^3
• Polarizability: 37.073208 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C20H21NO3

DETAILS

Sigma Aldrich - 47384

Packaging
500 mg in poly tube