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(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
Names and Synonyms:
(2S,4R)-4-Hydroxypyrrolidine-1,2-Dicarboxylic Acid 1-Tert-Butyl Ester 2-Methyl Ester
1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4R)-
1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-trans)-
N-tert-Butoxycarbonyl-L-hydroxyproline methyl ester
Methyl N-tert-butoxycarbonyl-L-hydroxyprolinate
N-Boc-4-hydroxy-L-proline methyl ester
(2S,4R)-1-tert-Butoxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid methyl ester
1-tert-Butyl 2-methyl 4(R)-hydroxypyrrolidine-1,2(S)-dicarboxylate
tert-Butyl (2S,4R)-2-(methoxycarbonyl)-4-hydroxypyrrolidine-1-carboxylate
1-tert-Butyl 2-methyl (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
Methyl (2S,4R)-N-tert-Butoxycarbonyl-4-hydroxy-2-pyrrolidinecarboxylate
(2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
N-(tert-Butoxycarbonyl)-(2S,4R)-4-hydroxyproline methyl ester
Methyl (2S,4R)-N-tert-butoxycarbonyl-4-hydroxy-2-pyrrolidinecarboxylate
Methyl (4R)-N-Boc-4-hydroxy-L-prolinate
Methyl (2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylate
tert-Butyl methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
N-(tert-Butoxycarbonyl)-(2S,4R)-4-hydroxyproline methyl ester
(2S,4R)-1-tert-Butoxycarbonyl-2-(methoxycarbonyl)-4-hydroxypyrrolidine
N-Boc-trans-4-hydroxyproline methyl ester
(2S,4R)-Methyl 1-(tert-butyloxycarbonyl)-4-hydroxypyrrolidine-2-carboxylate
1-(tert-Butyl) 2-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
Identifiers:
SMILES:
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
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
Key Properties
Boiling Point
130-132 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
91-94 °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 | 245.27 g/mol | CAS Common Chemistry |
| 245.27499999999995 g/mol | RDKit | |
| 245.126322708 g/mol | RDKit | |
| Boiling Point | 130-132 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.5296999999999996 | RDKit |
| Molar Refractivity | 59.36780000000004 | RDKit |
