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Cis-4-(Tert-Butoxycarbonylamino)Cyclohexanecarboxylic Acid
CAS: 53292-90-3 | C12H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53292-90-3
Molecular Formula:
C12H21NO4
Molecular Mass:
243.30 g/mol
Names and Synonyms:
Cis-4-(Tert-Butoxycarbonylamino)Cyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, cis-
cis-4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid
cis-4-(tert-Butoxycarbonylamino)cyclohexanecarboxylic acid
N-(tert-Butoxycarbonyl)-cis-4-amino-1-cyclohexanecarboxylic acid
cis-4-tert-Butoxycarbonylamino-1-cyclohexanecarboxylic acid
cis-4-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]cyclohexanecarboxylic acid
cis-4-[(tert-Butyloxycarbonyl)amino]cyclohexanecarboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H]1CC[C@@H](C(=O)O)CC1
InChI:
InChI=1/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)/t8-,9+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
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=1/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)/t8-,9+ | CAS Common Chemistry |
| InChI Key | InChIKey=KXMRDHPZQHAXML-DTORHVGONA-N | CAS Common Chemistry |
| Name | cis-4-(tert-Butoxycarbonylamino)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 |
