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Molecule
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
Identifiers
CAS Registry Number
222530-33-8
SMILES
CC(C)(C)OC(O)=N[C@@H]1CCC[C@H](C(=O)O)C1
InChI Key
JSGHMGKJNZTKGF-BRJQIKQINA-N
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
Names and Synonyms
- Rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Cyclohexanecarboxylic Acid Systematic Name
- Cyclohexanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1R,3S)-rel- Synonym
- rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid Synonym
- rel-(1R,3S)-3-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid Synonym
- cis-3-(tert-Butoxycarbonylamino)cyclohexanecarboxylic acid Synonym
- cis-3-((tert-Butoxycarbonyl)amino)cyclohexane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.30 g/mol | CAS Common Chemistry |
| 243.30299999999994 g/mol | RDKit | |
| 243.303 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 |
| 2.56 | chempirical lib | |
| Molar Refractivity | 64.28360000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 243.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 243.30 g/mol. Edit any field — others recompute live.
Related
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Other compounds with formula C12H21NO4.
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1,4-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) 4-methyl ester
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Trans-4-[(Tert-Butoxycarbonyl)Amino]Cyclohexanecarboxylic Acid
CAS 53292-89-0
Cis-4-(Tert-Butoxycarbonylamino)Cyclohexanecarboxylic Acid
CAS 53292-90-3
