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Molecule
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
Identifiers
CAS Registry Number
13504-85-3
SMILES
O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChI Key
WWVCWLBEARZMAH-MNOVXSKESA-N
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
Names and Synonyms
- 1-(Phenylmethyl) (2S,4R)-4-Hydroxy-1,2-Pyrrolidinedicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(phenylmethyl) ester, (2S,4R)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-benzyl ester, L-trans- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(phenylmethyl) ester, (2S-trans)- Synonym
- 1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate Synonym
- 1-(Benzyloxycarbonyl)-4-hydroxy-L-proline Synonym
- N-Carbobenzoxy-4-hydroxy-L-proline Synonym
- N-(Benzyloxycarbonyl)-trans-4-hydroxy-L-proline Synonym
- 1-(Benzyloxycarbonyl)-trans-4-hydroxy-(S)-proline Synonym
- trans-N-(Benzyloxycarbonyl)-4-hydroxy-L-proline Synonym
- 4-(R)-Hydroxy-1-(phenylmethoxycarbonyl)-L-proline Synonym
- (2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-benzyl ester Synonym
- (2S,4R)-1-[(Benzyloxy)carbonyl]-4-hydroxy-2-pyrrolidinecarboxylic acid Synonym
- (2S,4R)-1-(Benzyloxycarbonyl)-4-hydroxyproline Synonym
- (2S,4R)-1-((Benzyloxy)carbonyl)-4-hydroxypyrrolidine-2-carboxylic Acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.27 g/mol | CAS Common Chemistry |
| 265.265 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 |
| 87.07 Ų | RDKit | |
| 86.84 Ų | chempirical lib | |
| LogP | 0.8429999999999997 | RDKit |
| 0.843 | RDKit | |
| Molar Refractivity | 65.38060000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 265.09502258000003 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 = 265.27 g/mol. Edit any field — others recompute live.
