Back to Search
1,1-Dimethylethyl N-[(1R)-3-Hydroxy-1-(Hydroxymethyl)Propyl]Carbamate
CAS: 397246-14-9 | C9H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
397246-14-9
Molecular Formula:
C9H19NO4
Molecular Mass:
205.25 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[(1R)-3-Hydroxy-1-(Hydroxymethyl)Propyl]Carbamate
Carbamic acid, N-[(1R)-3-hydroxy-1-(hydroxymethyl)propyl]-, 1,1-dimethylethyl ester
Carbamic acid, [(1R)-3-hydroxy-1-(hydroxymethyl)propyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[(1R)-3-hydroxy-1-(hydroxymethyl)propyl]carbamate
(2R)-(tert-Butoxycarbonylamino)butane-1,4-diol
(R)-tert-Butyl (1,4-dihydroxybutan-2-yl)carbamate
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CO)CCO
InChI:
InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10-7(6-12)4-5-11/h7,11-12H,4-6H2,1-3H3,(H,10,13)/t7-/m1/s1
Key Properties
Melting Point
64-68 °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 | 205.25 g/mol | CAS Common Chemistry |
| 205.25399999999996 g/mol | RDKit | |
| 205.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10-7(6-12)4-5-11/h7,11-12H,4-6H2,1-3H3,(H,10,13)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KLRRFBSWOIUAHZ-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 64-68 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1R)-3-hydroxy-1-(hydroxymethyl)propyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.28 Ų | RDKit |
| LogP | 0.45879999999999993 | RDKit |
| Molar Refractivity | 53.478400000000036 | RDKit |
