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Molecule
1-(1,1-Dimethylethyl) (2S,4R)-4-Hydroxy-1,2-Pyrrolidinedicarboxylate
CAS: 13726-69-7 · C10H17NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13726-69-7
- Molecular Formula
- C10H17NO5
- Molecular Mass
- 231.25 g/mol
Identifiers
CAS Registry Number
13726-69-7
SMILES
CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChI Key
BENKAPCDIOILGV-RQJHMYQMSA-N
InChI
InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) (2S,4R)-4-Hydroxy-1,2-Pyrrolidinedicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(1,1-dimethylethyl) ester, (2S,4R)- Synonym
- (2S,4R)-N-tert-Butoxycarbonyl-4-hydroxyproline Synonym
- N-tert-Butoxycarbonyl trans-4-hydroxy-L-proline Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-tert-butyl ester, L- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(1,1-dimethylethyl) ester, (2S-trans)- Synonym
- 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate Synonym
- N-(tert-Butoxycarbonyl)hydroxy-L-proline Synonym
- N-(tert-Butyloxycarbonyl)-4-hydroxyproline Synonym
- N-(tert-Butoxycarbonyl)hydroxyproline Synonym
- N-(tert-Butoxycarbonyl)-4-hydroxy-L-proline Synonym
- (2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid Synonym
- N-tert-Butoxycarbonyl-(4R)-4-hydroxy-L-proline Synonym
- trans-1-(tert-Butoxycarbonyl)-4-hydroxy-L-proline Synonym
- (2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester Synonym
- (2S,4R)-4-Hydroxy-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid Synonym
- NSC 343720 Synonym
- (4R)-1-(tert-Butoxycarbonyl)-4-hydroxy-L-proline Synonym
- 1-(tert-Butoxycarbonyl)-(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid Synonym
- (2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid Synonym
- (2S,4R)-4-Hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid Synonym
- Boc-L-trans-γ-hydroxyproline Synonym
- N-Boc-trans-4-hydroxy-L-proline Synonym
- Boc-trans-Hydroxy-L-proline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.25 g/mol | CAS Common Chemistry |
| 231.248 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(O)CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BENKAPCDIOILGV-RQJHMYQMSA-N | CAS Common Chemistry |
| Melting Point | 126-128 °C | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 87.07000000000001 Ų | RDKit |
| 87.07 Ų | RDKit | |
| 86.84 Ų | chempirical lib | |
| LogP | 0.4412999999999998 | RDKit |
| 0.4413 | RDKit | |
| Molar Refractivity | 54.98760000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 231.110672644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 231.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO5.
