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Molecule
2-Methyl 1-(Phenylmethyl) (2S,4R)-4-Hydroxy-1,2-Pyrrolidinedicarboxylate
CAS: 64187-48-0 · C14H17NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64187-48-0
- Molecular Formula
- C14H17NO5
- Molecular Mass
- 279.29 g/mol
Identifiers
CAS Registry Number
64187-48-0
SMILES
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChI Key
VVKAGQHUUDRPOI-NEPJUHHUSA-N
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
Names and Synonyms
- 2-Methyl 1-(Phenylmethyl) (2S,4R)-4-Hydroxy-1,2-Pyrrolidinedicarboxylate Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 2-methyl 1-(phenylmethyl) ester, (2S,4R)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 2-methyl 1-(phenylmethyl) ester, (2S-trans)- Synonym
- 2-Methyl 1-(phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate Synonym
- N-(Benzyloxycarbonyl)-4-hydroxyproline methyl ester Synonym
- NSC 293847 Synonym
- (2S,4R)-1-Benzyloxycarbonyl-4-hydroxypyrrolidin-2-carboxylic acid methyl ester Synonym
- 1-Benzyl 2-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate Synonym
- (2S,4R)-1-(Benzyloxycarbonyl)-2-(methoxycarbonyl)-4-hydroxypyrrolidine Synonym
- Methyl (2S,4R)-1-(benzyloxycarbonyl)-4-hydroxypyrrolidine-2-carboxylate Synonym
- 1-Benzyl 2-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate Synonym
- (2S,4R)-1-Benzyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.29 g/mol | CAS Common Chemistry |
| 279.292 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 |
| 76.07 Ų | RDKit | |
| 75.84 Ų | chempirical lib | |
| LogP | 0.9313999999999996 | RDKit |
| 0.9314 | RDKit | |
| Molar Refractivity | 69.76080000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 279.11067264400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 279.29 g/mol. Edit any field — others recompute live.
