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1,1-Dimethylethyl N-[(1R,2S,5S)-2-Amino-5-[(Dimethylamino)Carbonyl]Cyclohexyl]Carbamate
CAS: 365998-36-3 | C14H27N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
365998-36-3
Molecular Formula:
C14H27N3O3
Molecular Mass:
285.39 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[(1R,2S,5S)-2-Amino-5-[(Dimethylamino)Carbonyl]Cyclohexyl]Carbamate
Carbamic acid, N-[(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-, 1,1-dimethylethyl ester
Carbamic acid, [(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamate
tert-Butyl [(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamate
[(1R,2S,5S)-2-Amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamic acid tert-butyl ester
Identifiers:
SMILES:
CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](N=C(O)OC(C)(C)C)C1
InChI:
InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5/h9-11H,6-8,15H2,1-5H3,(H,16,19)/t9-,10-,11+/m0/s1
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 | 285.39 g/mol | CAS Common Chemistry |
| 285.38800000000003 g/mol | RDKit | |
| 285.205241724 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CC(C(=O)N(C)C)CCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5/h9-11H,6-8,15H2,1-5H3,(H,16,19)/t9-,10-,11+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JCHIBKSSZNWERE-GARJFASQSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.15 Ų | RDKit |
| LogP | 1.2997000000000003 | RDKit |
| Molar Refractivity | 78.70020000000007 | RDKit |
