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Ethyl (1R,2S)-1-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Ethenylcyclopropanecarboxylate
CAS: 259217-95-3 | C13H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
259217-95-3
Molecular Formula:
C13H21NO4
Molecular Mass:
255.31 g/mol
Names and Synonyms:
Ethyl (1R,2S)-1-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Ethenylcyclopropanecarboxylate
Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, ethyl ester, (1R,2S)-
Ethyl (1R,2S)-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenylcyclopropanecarboxylate
Identifiers:
SMILES:
C=C[C@@H]1C[C@]1(N=C(O)OC(C)(C)C)C(=O)OCC
InChI:
InChI=1S/C13H21NO4/c1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,14,16)/t9-,13-/m1/s1
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
60
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 | 255.31 g/mol | CAS Common Chemistry |
| 255.31399999999994 g/mol | RDKit | |
| 255.147058152 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1(C(=O)OCC)CC1C=C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21NO4/c1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,14,16)/t9-,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MUWAMLYKLZSGPE-NOZJJQNGSA-N | CAS Common Chemistry |
| Name | Ethyl (1R,2S)-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenylcyclopropanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.2233 | RDKit |
| Molar Refractivity | 68.56980000000004 | RDKit |
