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1,1-Dimethylethyl N-[(1R)-2-[(Methylsulfonyl)Oxy]-1-Phenylethyl]Carbamate
CAS: 102089-75-8 | C14H21NO5S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
102089-75-8
Molecular Formula:
C14H21NO5S
Molecular Mass:
315.39 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[(1R)-2-[(Methylsulfonyl)Oxy]-1-Phenylethyl]Carbamate
Carbamic acid, N-[(1R)-2-[(methylsulfonyl)oxy]-1-phenylethyl]-, 1,1-dimethylethyl ester
Carbamic acid, [2-[(methylsulfonyl)oxy]-1-phenylethyl]-, 1,1-dimethylethyl ester, (R)-
Carbamic acid, [(1R)-2-[(methylsulfonyl)oxy]-1-phenylethyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[(1R)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamate
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](COS(C)(=O)=O)c1ccccc1
InChI:
InChI=1S/C14H21NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,15,16)/t12-/m0/s1
Key Properties
Melting Point
112-114 °C
CAS Common Chemistry
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 | 315.39 g/mol | CAS Common Chemistry |
| 315.39099999999996 g/mol | RDKit | |
| 315.11404377200006 g/mol | RDKit | |
| 315.391 g/mol | RDKit | |
| 315.384 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C=1C=CC=CC1)COS(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,15,16)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QMCZMSKKAHWYBJ-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 112-114 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1R)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 6 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| 7 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.19 Ų | RDKit |
| 117.19 Ų | chempirical lib | |
| LogP | 2.4330000000000007 | RDKit |
| 2.433 | RDKit | |
| 2.88 | chempirical lib | |
| Molar Refractivity | 80.88060000000006 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
Related Molecules
Other compounds with formula C14H21NO5S
