Back to Search
(1R,2S)-1-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Ethenylcyclopropanecarboxylic Acid
CAS: 159622-10-3 | C11H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
159622-10-3
Molecular Formula:
C11H17NO4
Molecular Mass:
227.26 g/mol
Names and Synonyms:
(1R,2S)-1-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Ethenylcyclopropanecarboxylic Acid
Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, (1R,2S)-
Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, (1R-trans)-
(1R,2S)-1-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-ethenylcyclopropanecarboxylic acid
(1R,2S)-1-[(tert-Butoxycarbonyl)amino]-2-vinylcyclopropanecarboxylic acid
(1R,2S)-1-[(tert-Butoxycarbonyl)amino]-2-ethenylcyclopropanecarboxylic acid
Identifiers:
SMILES:
C=C[C@@H]1C[C@]1(N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C11H17NO4/c1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14)/t7-,11-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.26 g/mol | CAS Common Chemistry |
| 227.25999999999996 g/mol | RDKit | |
| 227.115758024 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1(C(=O)O)CC1C=C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO4/c1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14)/t7-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RFAQWADNTLIWMG-RDDDGLTNSA-N | CAS Common Chemistry |
| Name | (1R,2S)-1-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-ethenylcyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.7448 | RDKit |
| Molar Refractivity | 59.57260000000003 | RDKit |
