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Molecule
N-(Benzyloxycarbonyl)-D-Proline
CAS: 6404-31-5 · C13H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6404-31-5
- Molecular Formula
- C13H15NO4
- Molecular Mass
- 249.27 g/mol
Identifiers
CAS Registry Number
6404-31-5
SMILES
O=C(O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChI Key
JXGVXCZADZNAMJ-LLVKDONJSA-N
InChI
InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/t11-/m1/s1
Names and Synonyms
- N-(Benzyloxycarbonyl)-D-Proline Common Name
- 1,2-Pyrrolidinedicarboxylic acid, 1-(phenylmethyl) ester, (2R)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 1-benzyl ester, D- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 1-(phenylmethyl) ester, (R)- Synonym
- (Benzyloxycarbonyl)-D-proline Synonym
- N-(Benzyloxycarbonyl)-D-proline Synonym
- 1-(Benzyloxycarbonyl)-D-proline Synonym
- N-(Benzyloxycarbonyl)-(R)-proline Synonym
- N-Carbobenzyloxy-D-proline Synonym
- (2R)-1-(Benzyloxycarbonyl)pyrrolidine-2-carboxylic acid Synonym
- (R)-1-(Benzyloxycarbonyl)pyrrolidine-2-carboxylic acid Synonym
- (R)-1-(Benzyloxycarbonyl)pyrrolidine-2-carboxylic acid Synonym
- D-Cbz-Proline Synonym
- (2R)-1-Phenylmethoxycarbonylpyrrolidine-2-carboxylic acid Synonym
- (2R)-1-[(Benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid Synonym
- (R)-N-BenzyloxycarbonyLproline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.27 g/mol | CAS Common Chemistry |
| 249.26600000000002 g/mol | RDKit | |
| 249.266 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)OCC=2C=CC=CC2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JXGVXCZADZNAMJ-LLVKDONJSA-N | CAS Common Chemistry |
| Melting Point | 76.5-77.5 °C | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-D-proline | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 1.8722 | RDKit |
| Molar Refractivity | 63.99080000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 249.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 249.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO4.
