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1,1-Dimethylethyl (2S,4R)-4-Hydroxy-2-(Hydroxymethyl)-1-Pyrrolidinecarboxylate
CAS: 61478-26-0 | C10H19NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
61478-26-0
Molecular Formula:
C10H19NO4
Molecular Mass:
217.27 g/mol
Names and Synonyms:
1,1-Dimethylethyl (2S,4R)-4-Hydroxy-2-(Hydroxymethyl)-1-Pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 1,1-dimethylethyl ester, (2S,4R)-
1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 1,1-dimethylethyl ester, (2S-trans)-
1,1-Dimethylethyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate
tert-Butyl (2S,4R)-4-hydroxy-2-hydroxymethylpyrrolidine-1-carboxylate
tert-Butyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
N-Boc-trans-4-hydroxy-L-prolinol
(2S,4R)-tert-Butyl 4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CO
InChI:
InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12/h7-8,12-13H,4-6H2,1-3H3/t7-,8+/m0/s1
Key Properties
Melting Point
53-55 °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 | 217.27 g/mol | CAS Common Chemistry |
| 217.265 g/mol | RDKit | |
| 217.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(O)CC1CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12/h7-8,12-13H,4-6H2,1-3H3/t7-,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UFJNFQNQLMGUTQ-JGVFFNPUSA-N | CAS Common Chemistry |
| Melting Point | 53-55 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.0 Ų | RDKit |
| LogP | 0.34900000000000003 | RDKit |
| Molar Refractivity | 54.43760000000004 | RDKit |
