1-(9H-fluoren-9-ylmethyl) 2-pentafluorophenyl (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 152512
• Molecular Formular: C26H18F5NO4
• Molecular Mass: 503.417436
• Monoisotopic Mass: 503.11559916
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N1CCC[C@H]1C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OCC1c2ccccc2c2c1cccc2)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C26H18F5NO4/c27-19-20(28)22(30)24(23(31)21(19)29)36-25(33)18-10-5-11-32(18)26(34)35-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2/t18-/m0/s1
• InChIKey: CQBLOHXKGUNWRV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-fluoren-9-ylmethyl) 2-pentafluorophenyl (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-(9H-fluoren-9-ylmethyl) 2-pentafluorophenyl (2S)-pyrrolidine-1,2-dicarboxylate
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-proline pentafluorophenyl ester; Fmoc-L-proline pentafluorophenyl ester; Fmoc-Pro-OPfp; Fmoc-L-Pro-OPfp; N-(9-芴甲氧羰基)-L-脯氨酸五氟苯酯; 芴甲氧羰基-L-脯氨酸五氟苯酯

Database IDs

• CAS Number: 86060-90-4
• MDL Number: MFCD00065672
• Beilstein Number: 4731096
• PubChem SID: 24871044; 162246657
• PubChem CID: 2733412

CALCULATED PROPERTIES

• Acid pKa: 17.40456
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.835345
• LogD (pH = 7.4): 5.835345
• Log P: 5.835345
• Molar Refractivity: 117.8949 cm^3
• Polarizability: 45.335835 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 127-129 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0%; 95+%
• Empirical Formula (Hill Notation): C26H18F5NO4

DETAILS

Sigma Aldrich - 47475

Packaging
1 g in poly bottle