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Molecule
(2S,4R)-4-Hydroxypyrrolidine-1,2-Dicarboxylic Acid 1-Tert-Butyl Ester 2-Methyl Ester
CAS: 74844-91-0 · C11H19NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74844-91-0
- Molecular Formula
- C11H19NO5
- Molecular Mass
- 245.27 g/mol
Identifiers
CAS Registry Number
74844-91-0
SMILES
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChI Key
MZMNEDXVUJLQAF-SFYZADRCSA-N
InChI
InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h7-8,13H,5-6H2,1-4H3/t7-,8+/m1/s1
Names and Synonyms
- (2S,4R)-4-Hydroxypyrrolidine-1,2-Dicarboxylic Acid 1-Tert-Butyl Ester 2-Methyl Ester Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4R)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-trans)- Synonym
- N-tert-Butoxycarbonyl-L-hydroxyproline methyl ester Synonym
- Methyl N-tert-butoxycarbonyl-L-hydroxyprolinate Synonym
- N-Boc-4-hydroxy-L-proline methyl ester Synonym
- (2S,4R)-1-tert-Butoxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid methyl ester Synonym
- 1-tert-Butyl 2-methyl 4(R)-hydroxypyrrolidine-1,2(S)-dicarboxylate Synonym
- tert-Butyl (2S,4R)-2-(methoxycarbonyl)-4-hydroxypyrrolidine-1-carboxylate Synonym
- 1-tert-Butyl 2-methyl (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate Synonym
- Methyl (2S,4R)-N-tert-Butoxycarbonyl-4-hydroxy-2-pyrrolidinecarboxylate Synonym
- (2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester Synonym
- N-(tert-Butoxycarbonyl)-(2S,4R)-4-hydroxyproline methyl ester Synonym
- Methyl (2S,4R)-N-tert-butoxycarbonyl-4-hydroxy-2-pyrrolidinecarboxylate Synonym
- Methyl (4R)-N-Boc-4-hydroxy-L-prolinate Synonym
- Methyl (2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylate Synonym
- tert-Butyl methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate Synonym
- N-(tert-Butoxycarbonyl)-(2S,4R)-4-hydroxyproline methyl ester Synonym
- (2S,4R)-1-tert-Butoxycarbonyl-2-(methoxycarbonyl)-4-hydroxypyrrolidine Synonym
- N-Boc-trans-4-hydroxyproline methyl ester Synonym
- (2S,4R)-Methyl 1-(tert-butyloxycarbonyl)-4-hydroxypyrrolidine-2-carboxylate Synonym
- 1-(tert-Butyl) 2-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.27 g/mol | CAS Common Chemistry |
| 245.27499999999995 g/mol | RDKit | |
| 245.275 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(O)CC1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h7-8,13H,5-6H2,1-4H3/t7-,8+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MZMNEDXVUJLQAF-SFYZADRCSA-N | CAS Common Chemistry |
| Melting Point | 91-94 °C | CAS Common Chemistry |
| Name | (2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.07000000000001 Ų | RDKit |
| 76.07 Ų | RDKit | |
| 75.84 Ų | chempirical lib | |
| LogP | 0.5296999999999996 | RDKit |
| 0.5297 | RDKit | |
| Molar Refractivity | 59.36780000000004 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 245.126322708 g/mol | RDKit |
| Boiling Point | 130-132 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 245.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H19NO5.
