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Molecule
(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
Identifiers
CAS Registry Number
159622-10-3
SMILES
C=C[C@@H]1C[C@]1(N=C(O)OC(C)(C)C)C(=O)O
InChI Key
RFAQWADNTLIWMG-RDDDGLTNSA-N
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
Names and Synonyms
- (1R,2S)-1-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Ethenylcyclopropanecarboxylic Acid Synonym
- Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, (1R,2S)- Synonym
- Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, (1R-trans)- Synonym
- (1R,2S)-1-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-ethenylcyclopropanecarboxylic acid Synonym
- (1R,2S)-1-[(tert-Butoxycarbonyl)amino]-2-vinylcyclopropanecarboxylic acid Synonym
- (1R,2S)-1-[(tert-Butoxycarbonyl)amino]-2-ethenylcyclopropanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.26 g/mol | CAS Common Chemistry |
| 227.25999999999996 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 |
| 1.82 | chempirical lib | |
| Molar Refractivity | 59.57260000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 227.115758024 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 = 227.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17NO4.
