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Rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Cyclohexanecarboxylic Acid
CAS: 222530-33-8 | C12H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
222530-33-8
Molecular Formula:
C12H21NO4
Molecular Mass:
243.30 g/mol
Names and Synonyms:
Rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Cyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1R,3S)-rel-
rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid
rel-(1R,3S)-3-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid
cis-3-(tert-Butoxycarbonylamino)cyclohexanecarboxylic acid
cis-3-((tert-Butoxycarbonyl)amino)cyclohexane-1-carboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H]1CCC[C@H](C(=O)O)C1
InChI:
InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/s2
Key Properties
Melting Point
136-138 °C @ Solvent: Dichloromethane, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.30 g/mol | CAS Common Chemistry |
| 243.30299999999994 g/mol | RDKit | |
| 243.147058152 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CCCC(C(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=JSGHMGKJNZTKGF-BRJQIKQINA-N | CAS Common Chemistry |
| Melting Point | 136-138 °C @ Solvent: Dichloromethane, Hexane | CAS Common Chemistry |
| Name | rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.3589 | RDKit |
| Molar Refractivity | 64.28360000000004 | RDKit |
