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1-(9H-Fluoren-9-Ylmethyl) 2-(Pentafluorophenyl) (2S)-1,2-Pyrrolidinedicarboxylate
CAS: 86060-90-4 | C26H18F5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86060-90-4
Molecular Formula:
C26H18F5NO4
Molecular Mass:
503.42 g/mol
Names and Synonyms:
1-(9H-Fluoren-9-Ylmethyl) 2-(Pentafluorophenyl) (2S)-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) 2-(pentafluorophenyl) ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) 2-(pentafluorophenyl) ester, (S)-
1-(9H-Fluoren-9-ylmethyl) 2-(pentafluorophenyl) (2S)-1,2-pyrrolidinedicarboxylate
N-(Fluorenylmethoxycarbonyl)proline pentafluorophenyl ester
N-9-Fluorenylmethoxycarbonyl-L-proline pentafluorophenyl ester
Identifiers:
SMILES:
O=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
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
Key Properties
Melting Point
125-127 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 503.42 g/mol | CAS Common Chemistry |
| 503.42300000000023 g/mol | RDKit | |
| 503.115599156 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CCCC4C(=O)OC=5C(F)=C(F)C(F)=C(F)C5F | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CQBLOHXKGUNWRV-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 125-127 °C | CAS Common Chemistry |
| Name | 1-(9H-Fluoren-9-ylmethyl) 2-(pentafluorophenyl) (2S)-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 5.701000000000004 | RDKit |
| Molar Refractivity | 116.664 | RDKit |
