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Molecule
N-(Tert-Butoxycarbonyl)-L-Cyclohexylglycine
CAS: 109183-71-3 · C13H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109183-71-3
- Molecular Formula
- C13H23NO4
- Molecular Mass
- 257.33 g/mol
Identifiers
CAS Registry Number
109183-71-3
SMILES
CC(C)(C)OC(O)=N[C@H](C(=O)O)C1CCCCC1
InChI Key
QSUXZIPXYDQFCX-JTQLQIEISA-N
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1
Names and Synonyms
- N-(Tert-Butoxycarbonyl)-L-Cyclohexylglycine Synonym
- Cyclohexaneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)- Synonym
- Cyclohexaneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (S)- Synonym
- (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexaneacetic acid Synonym
- (S)-N-(tert-Butoxycarbonyl)cyclohexylglycine Synonym
- N-(tert-Butoxycarbonyl)-L-cyclohexylglycine Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]-2-(cyclohexyl)acetic acid Synonym
- (S)-N-Boc-cyclohexylglycine Synonym
- N-Boc-L-cyclohexylglycine Synonym
- (S)-2-(tert-Butoxycarbonylamino)-2-cyclohexylethanoic acid Synonym
- (2S)[(tert-Butoxycarbonyl)amino](cyclohexyl)ethanoic acid Synonym
- (S)-[(tert-Butoxycarbonyl)amino](cyclohexyl)acetic acid Synonym
- (2S)-2-[[(tert-Butoxy)carbonyl]amino]-2-cyclohexylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.33 g/mol | CAS Common Chemistry |
| 257.3299999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QSUXZIPXYDQFCX-JTQLQIEISA-N | CAS Common Chemistry |
| Name | N-(tert-Butoxycarbonyl)-L-cyclohexylglycine | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.7490000000000014 | RDKit |
| 2.749 | RDKit | |
| 2.95 | chempirical lib | |
| Molar Refractivity | 68.90060000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 257.162708216 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 |
|---|
200 ppm
180
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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.
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MW = 257.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H23NO4.
