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Molecule
(2S)-1-(Tert-Butoxycarbonyl)-2-Methylpyrrolidine-2-Carboxylic Acid
CAS: 103336-06-7 · C11H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103336-06-7
- Molecular Formula
- C11H19NO4
- Molecular Mass
- 229.28 g/mol
Identifiers
CAS Registry Number
103336-06-7
SMILES
CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)O
InChI Key
YQXRKJHVAUKXRN-NSHDSACASA-N
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
Names and Synonyms
- (2S)-1-(Tert-Butoxycarbonyl)-2-Methylpyrrolidine-2-Carboxylic Acid Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 2-methyl-, 1-(1,1-dimethylethyl) ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 2-methyl-, 1-(1,1-dimethylethyl) ester, (S)- Synonym
- (S)-N-(tert-Butoxycarbonyl)-α-methylproline Synonym
- (2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid Synonym
- (S)-Boc-2-methylproline Synonym
- (S)-1-(tert-Butoxycarbonyl)-2-methyl-2-pyrrolidinecarboxylic acid Synonym
- Boc-α-Methyl-L-Proline Synonym
- (2S)-1-[(tert-Butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid Synonym
- (2S)-2-Methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.28 g/mol | CAS Common Chemistry |
| 229.27599999999995 g/mol | RDKit | |
| 229.276 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 |
| 66.61 Ų | chempirical lib | |
| LogP | 1.8606 | RDKit |
| Molar Refractivity | 58.21480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 229.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 229.28 g/mol. Edit any field — others recompute live.
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