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Molecule
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
Identifiers
CAS Registry Number
86060-90-4
SMILES
O=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChI Key
CQBLOHXKGUNWRV-SFHVURJKSA-N
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
Names and Synonyms
- 1-(9H-Fluoren-9-Ylmethyl) 2-(Pentafluorophenyl) (2S)-1,2-Pyrrolidinedicarboxylate Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) 2-(pentafluorophenyl) ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) 2-(pentafluorophenyl) ester, (S)- Synonym
- 1-(9H-Fluoren-9-ylmethyl) 2-(pentafluorophenyl) (2S)-1,2-pyrrolidinedicarboxylate Synonym
- N-(Fluorenylmethoxycarbonyl)proline pentafluorophenyl ester Synonym
- N-9-Fluorenylmethoxycarbonyl-L-proline pentafluorophenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 503.42 g/mol | CAS Common Chemistry |
| 503.42300000000023 g/mol | RDKit | |
| 503.423 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 |
| 55.61 Ų | chempirical lib | |
| LogP | 5.701000000000004 | RDKit |
| 5.701 | RDKit | |
| 5.27 | chempirical lib | |
| Molar Refractivity | 116.664 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 503.115599156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 503.42 g/mol. Edit any field — others recompute live.
