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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-O-(Triphenylmethyl)-L-Serine
CAS: 111061-56-4 · C37H31NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111061-56-4
- Molecular Formula
- C37H31NO5
- Molecular Mass
- 569.66 g/mol
Identifiers
CAS Registry Number
111061-56-4
SMILES
O=C(O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
UCARTONYOJORBQ-UMSFTDKQSA-N
InChI
InChI=1S/C37H31NO5/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-O-(Triphenylmethyl)-L-Serine Systematic Name
- L-Serine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-O-(triphenylmethyl)- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-O-(triphenylmethyl)-L-serine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 569.66 g/mol | CAS Common Chemistry |
| 569.6570000000003 g/mol | RDKit | |
| 569.657 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)COC(C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C37H31NO5/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UCARTONYOJORBQ-UMSFTDKQSA-N | CAS Common Chemistry |
| Melting Point | 195-197 °C | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-O-(triphenylmethyl)-L-serine | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 7.191400000000006 | RDKit |
| 7.1914 | RDKit | |
| Molar Refractivity | 166.3205999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1351 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 569.220223092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 569.66 g/mol. Edit any field — others recompute live.
