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(2S)-1-(Tert-Butoxycarbonyl)-2-Methylpyrrolidine-2-Carboxylic Acid
CAS: 103336-06-7 | C11H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103336-06-7
Molecular Formula:
C11H19NO4
Molecular Mass:
229.28 g/mol
Names and Synonyms:
(2S)-1-(Tert-Butoxycarbonyl)-2-Methylpyrrolidine-2-Carboxylic Acid
1,2-Pyrrolidinedicarboxylic acid, 2-methyl-, 1-(1,1-dimethylethyl) ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 2-methyl-, 1-(1,1-dimethylethyl) ester, (S)-
(S)-N-(tert-Butoxycarbonyl)-α-methylproline
(2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
(S)-Boc-2-methylproline
(S)-1-(tert-Butoxycarbonyl)-2-methyl-2-pyrrolidinecarboxylic acid
Boc-α-Methyl-L-Proline
(2S)-1-[(tert-Butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
(2S)-2-Methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)O
InChI:
InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)/t11-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 229.28 g/mol | CAS Common Chemistry |
| 229.27599999999995 g/mol | RDKit | |
| 229.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC1(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YQXRKJHVAUKXRN-NSHDSACASA-N | CAS Common Chemistry |
| Name | (2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 1.8606 | RDKit |
| Molar Refractivity | 58.21480000000003 | RDKit |
