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1,1-Dimethylethyl N-[(1S)-1-(Hydroxymethyl)-2-Methylpropyl]Carbamate
CAS: 79069-14-0 | C10H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79069-14-0
Molecular Formula:
C10H21NO3
Molecular Mass:
203.28 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[(1S)-1-(Hydroxymethyl)-2-Methylpropyl]Carbamate
Carbamic acid, [1-(hydroxymethyl)-2-methylpropyl]-, 1,1-dimethylethyl ester, (S)-
Carbamic acid, N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-, 1,1-dimethylethyl ester
Carbamic acid, [(1S)-1-(hydroxymethyl)-2-methylpropyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate
(1S)-N-(tert-Butoxycarbonyl)-1-isopropyl-2-hydroxyethylamine
N-tert-Butoxycarbonyl-L-valinol
N-tert-Butoxycarbonylo-(S)-valinol
tert-Butyloxycarbonyl-(S)-valinol
(S)-(-)-2-(tert-Butoxycarbonylamino)-3-methyl-1-butanol
(2S)-2-[(tert-Butyloxycarbonyl)amino]-3-methylbutan-1-ol
tert-Butyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate
N-Boc-(S)-valinol
(S)-tert-Butyl 1-hydroxy-3-methylbutan-2-ylcarbamate
Identifiers:
SMILES:
CC(C)[C@@H](CO)N=C(O)OC(C)(C)C
InChI:
InChI=1S/C10H21NO3/c1-7(2)8(6-12)11-9(13)14-10(3,4)5/h7-8,12H,6H2,1-5H3,(H,11,13)/t8-/m1/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 | 203.28 g/mol | CAS Common Chemistry |
| 203.28199999999998 g/mol | RDKit | |
| 203.152143532 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CO)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H21NO3/c1-7(2)8(6-12)11-9(13)14-10(3,4)5/h7-8,12H,6H2,1-5H3,(H,11,13)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OOQRRYDVICNJGC-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.05000000000001 Ų | RDKit |
| LogP | 1.7324 | RDKit |
| Molar Refractivity | 56.61360000000005 | RDKit |
