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Molecule
N-(9-Fluorenylmethoxycarbonyl)-N-Methylglycine
CAS: 77128-70-2 · C18H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77128-70-2
- Molecular Formula
- C18H17NO4
- Molecular Mass
- 311.34 g/mol
Identifiers
CAS Registry Number
77128-70-2
SMILES
CN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChI Key
ZHKQIADIIYMFOZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H17NO4/c1-19(10-17(20)21)18(22)23-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3,(H,20,21)
Names and Synonyms
- N-(9-Fluorenylmethoxycarbonyl)-N-Methylglycine Synonym
- Glycine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methylglycine Synonym
- N-(9-Fluorenylmethoxycarbonyl)-N-methylglycine Synonym
- 990: PN: WO2006135786 PAGE: 71 claimed protein Synonym
- 298: PN: US20070042401 PAGE: 38 claimed protein Synonym
- 2-([[(9H-Fluoren-9-yl)methoxy]carbonyl](methyl)amino)acetic acid Synonym
- 2-[9H-Fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid Synonym
- 2-[[(9H-Fluoren-9-ylmethoxy)carbonyl](methyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.34 g/mol | CAS Common Chemistry |
| 311.337 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(C(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H17NO4/c1-19(10-17(20)21)18(22)23-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=ZHKQIADIIYMFOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(9-Fluorenylmethoxycarbonyl)-N-methylglycine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 2.951900000000001 | RDKit |
| 2.9519 | RDKit | |
| Molar Refractivity | 85.33480000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 311.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 311.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H17NO4.
