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1-(Phenylmethyl) (2S,4R)-4-Hydroxy-1,2-Pyrrolidinedicarboxylate
CAS: 13504-85-3 | C13H15NO5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
13504-85-3
Molecular Formula:
C13H15NO5
Molecular Mass:
265.27 g/mol
Names and Synonyms:
1-(Phenylmethyl) (2S,4R)-4-Hydroxy-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(phenylmethyl) ester, (2S,4R)-
1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-benzyl ester, L-trans-
1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(phenylmethyl) ester, (2S-trans)-
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
1-(Benzyloxycarbonyl)-4-hydroxy-L-proline
N-Carbobenzoxy-4-hydroxy-L-proline
N-(Benzyloxycarbonyl)-trans-4-hydroxy-L-proline
1-(Benzyloxycarbonyl)-trans-4-hydroxy-(S)-proline
trans-N-(Benzyloxycarbonyl)-4-hydroxy-L-proline
4-(R)-Hydroxy-1-(phenylmethoxycarbonyl)-L-proline
(2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-benzyl ester
(2S,4R)-1-[(Benzyloxy)carbonyl]-4-hydroxy-2-pyrrolidinecarboxylic acid
(2S,4R)-1-(Benzyloxycarbonyl)-4-hydroxyproline
(2S,4R)-1-((Benzyloxy)carbonyl)-4-hydroxypyrrolidine-2-carboxylic Acid
Identifiers:
SMILES:
O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H15NO5/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)/t10-,11+/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 | 265.27 g/mol | CAS Common Chemistry |
| 265.265 g/mol | RDKit | |
| 265.09502258000003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)OCC=2C=CC=CC2)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO5/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)/t10-,11+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WWVCWLBEARZMAH-MNOVXSKESA-N | CAS Common Chemistry |
| Name | 1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.07000000000001 Ų | RDKit |
| LogP | 0.8429999999999997 | RDKit |
| Molar Refractivity | 65.38060000000003 | RDKit |
