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1,1-Dimethylethyl (2S)-2-(Aminocarbonyl)-1-Pyrrolidinecarboxylate
CAS: 35150-07-3 | C10H18N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
35150-07-3
Molecular Formula:
C10H18N2O3
Molecular Mass:
214.27 g/mol
Names and Synonyms:
1,1-Dimethylethyl (2S)-2-(Aminocarbonyl)-1-Pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 2-(aminocarbonyl)-, 1,1-dimethylethyl ester, (2S)-
1-Pyrrolidinecarboxylic acid, 2-(aminocarbonyl)-, 1,1-dimethylethyl ester, (S)-
1,1-Dimethylethyl (2S)-2-(aminocarbonyl)-1-pyrrolidinecarboxylate
N-(tert-Butoxycarbonyl)proline amide
N-tert-Butoxycarbonyl-L-proline amide
tert-Butyl (S)-2-carbamoylpyrrolidine-1-carboxylate
(S)-tert-Butyl 2-carbamoylpyrrolidine-1-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC[C@H]1C(=N)O
InChI:
InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)/t7-/m0/s1
Key Properties
Melting Point
108-110 °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 | 214.27 g/mol | CAS Common Chemistry |
| 214.265 g/mol | RDKit | |
| 214.131742436 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC1C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PITJAAIPVBVRAO-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S)-2-(aminocarbonyl)-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.62 Ų | RDKit |
| LogP | 1.92117 | RDKit |
| Molar Refractivity | 56.317500000000024 | RDKit |
