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1,1-Dimethylethyl N-[(1S)-2-Hydroxy-1-Methylethyl]Carbamate
CAS: 79069-13-9 | C8H17NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
79069-13-9
Molecular Formula:
C8H17NO3
Molecular Mass:
175.23 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[(1S)-2-Hydroxy-1-Methylethyl]Carbamate
Carbamic acid, N-[(1S)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl ester
Carbamic acid, (2-hydroxy-1-methylethyl)-, 1,1-dimethylethyl ester, (S)-
Carbamic acid, [(1S)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[(1S)-2-hydroxy-1-methylethyl]carbamate
(S)-2-(N-tert-Butoxycarbonylamino)propan-1-ol
N-tert-Butoxycarbonyl-L-alaninol
(S)-2-tert-Butoxycarbonylamino-1-propanol
(1S)-N-(tert-Butoxycarbonyl)-1-methyl-2-hydroxyethylamine
(S)-2-((tert-Butoxycarbonyl)amino)propanol
((S)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester
(S)-(-)-2-(tert-Butoxycarbonylamino)-1-propanol
(S)-N-Boc-alaninol
N-Boc-L-alaninol
tert-Butyl ((S)-1-hydroxypropan-2-yl)carbamate
N-((S)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester
1,1-Dimethylethyl ((1S)-2-hydroxy-1-methylethyl)carbamate
tert-Butyl ((1S)-2-hydroxy-1-methylethyl)carbamate
((1S)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester
tert-Butyl N-((S)-1-hydroxypropan-2-yl)carbamate
tert-Butyl ((2S)-1-hydroxypropan-2-yl)carbamate
(S)-N-Boc-2-aminopropan-1-ol
(S)-tert-Butyl (1-hydroxypropan-2-yl)carbamate
(S)-2-t-Butoxycarbonylaminopropan-1-ol
tert-Butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
Identifiers:
SMILES:
C[C@@H](CO)N=C(O)OC(C)(C)C
InChI:
InChI=1S/C8H17NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/t6-/m0/s1
Key Properties
Melting Point
57-58 °C @ Solvent: Ethyl acetate
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 | 175.23 g/mol | CAS Common Chemistry |
| 175.22799999999998 g/mol | RDKit | |
| 175.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PDAFIZPRSXHMCO-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 57-58 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S)-2-hydroxy-1-methylethyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.05000000000001 Ų | RDKit |
| LogP | 1.0962999999999998 | RDKit |
| Molar Refractivity | 47.449600000000025 | RDKit |
