Back to Search
2-Methyl 1-(Phenylmethyl) (2S,4R)-4-Hydroxy-1,2-Pyrrolidinedicarboxylate
CAS: 64187-48-0 | C14H17NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64187-48-0
Molecular Formula:
C14H17NO5
Molecular Mass:
279.29 g/mol
Names and Synonyms:
2-Methyl 1-(Phenylmethyl) (2S,4R)-4-Hydroxy-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 2-methyl 1-(phenylmethyl) ester, (2S,4R)-
1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 2-methyl 1-(phenylmethyl) ester, (2S-trans)-
2-Methyl 1-(phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
N-(Benzyloxycarbonyl)-4-hydroxyproline methyl ester
NSC 293847
(2S,4R)-1-Benzyloxycarbonyl-4-hydroxypyrrolidin-2-carboxylic acid methyl ester
1-Benzyl 2-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
(2S,4R)-1-(Benzyloxycarbonyl)-2-(methoxycarbonyl)-4-hydroxypyrrolidine
Methyl (2S,4R)-1-(benzyloxycarbonyl)-4-hydroxypyrrolidine-2-carboxylate
1-Benzyl 2-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
(2S,4R)-1-Benzyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
Identifiers:
SMILES:
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C14H17NO5/c1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12+/m1/s1
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 | 279.29 g/mol | CAS Common Chemistry |
| 279.292 g/mol | RDKit | |
| 279.11067264400003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CC(O)CC2C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H17NO5/c1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VVKAGQHUUDRPOI-NEPJUHHUSA-N | CAS Common Chemistry |
| Name | 2-Methyl 1-(phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.07000000000001 Ų | RDKit |
| LogP | 0.9313999999999996 | RDKit |
| Molar Refractivity | 69.76080000000003 | RDKit |
