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4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Cyclohexanecarboxylic Acid
CAS: 130309-46-5 | C12H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130309-46-5
Molecular Formula:
C12H21NO4
Molecular Mass:
243.30 g/mol
Names and Synonyms:
4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Cyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-
4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid
4-(tert-Butoxycarbonylamino)cyclohexanecarboxylic acid
4-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]cyclohexanecarboxylic acid
4-(Boc-amino)cyclohexanecarboxylic acid
4-((tert-Butoxycarbonyl)amino)cyclohexane-1-carboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=NC1CCC(C(=O)O)CC1
InChI:
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
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 |
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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)NC1CCC(C(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=KXMRDHPZQHAXML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[[(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 |
