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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Glycine 2,3,4,5,6-Pentafluorophenyl Ester
CAS: 86060-85-7 · C23H14F5NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86060-85-7
- Molecular Formula
- C23H14F5NO4
- Molecular Mass
- 463.36 g/mol
Identifiers
CAS Registry Number
86060-85-7
SMILES
O=C(CN=C(O)OCC1c2ccccc2-c2ccccc21)Oc1c(F)c(F)c(F)c(F)c1F
InChI Key
LBSDTBJWUJIFBO-UHFFFAOYSA-N
InChI
InChI=1S/C23H14F5NO4/c24-17-18(25)20(27)22(21(28)19(17)26)33-16(30)9-29-23(31)32-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,29,31)
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Glycine 2,3,4,5,6-Pentafluorophenyl Ester Systematic Name
- Glycine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 2,3,4,5,6-pentafluorophenyl ester Synonym
- Glycine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, pentafluorophenyl ester Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]glycine 2,3,4,5,6-pentafluorophenyl ester Synonym
- N-(Fluorenylmethoxycarbonyl)glycine pentafluorophenyl ester Synonym
- N-9-Fluorenylmethoxycarbonylglycine pentafluorophenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.36 g/mol | CAS Common Chemistry |
| 463.3580000000001 g/mol | RDKit | |
| 463.358 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NCC(=O)OC=4C(F)=C(F)C(F)=C(F)C4F | CAS Common Chemistry |
| InChI | InChI=1S/C23H14F5NO4/c24-17-18(25)20(27)22(21(28)19(17)26)33-16(30)9-29-23(31)32-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,29,31) | CAS Common Chemistry |
| InChI Key | InChIKey=LBSDTBJWUJIFBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156.3-157.4 °C | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]glycine 2,3,4,5,6-pentafluorophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 5.030600000000002 | RDKit |
| 5.0306 | RDKit | |
| Molar Refractivity | 106.47080000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 463.084299028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 463.36 g/mol. Edit any field — others recompute live.
