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1,1-Dimethylethyl N-[Trans-4-(2-Hydroxyethyl)Cyclohexyl]Carbamate
CAS: 917342-29-1 | C13H25NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
917342-29-1
Molecular Formula:
C13H25NO3
Molecular Mass:
243.35 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[Trans-4-(2-Hydroxyethyl)Cyclohexyl]Carbamate
Carbamic acid, N-[trans-4-(2-hydroxyethyl)cyclohexyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[trans-4-(2-hydroxyethyl)cyclohexyl]carbamate
tert-Butyl [trans-4-(2-hydroxyethyl)cyclohexyl]carbamate
trans-2-[4-[(tert-Butoxycarbonyl)amino]cyclohexyl]ethanol
2-[trans-4-[(N-tert-Butoxycarbonyl)amino]cyclohexyl]ethanol
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H]1CC[C@H](CCO)CC1
InChI:
InChI=1/C13H25NO3/c1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t10-,11-
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 |
|---|
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 | 243.35 g/mol | CAS Common Chemistry |
| 243.34699999999992 g/mol | RDKit | |
| 243.18344366 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CCC(CCO)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C13H25NO3/c1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t10-,11- | CAS Common Chemistry |
| InChI Key | InChIKey=KTNFSGIXLVLQNK-XYPYZODXNA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[trans-4-(2-hydroxyethyl)cyclohexyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 2.6567000000000007 | RDKit |
| Molar Refractivity | 68.35060000000004 | RDKit |
