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2-(4-Nitrophenyl) 1-(Phenylmethyl) (2S)-1,2-Pyrrolidinedicarboxylate
CAS: 3304-59-4 | C19H18N2O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3304-59-4
Molecular Formula:
C19H18N2O6
Molecular Mass:
370.36 g/mol
Names and Synonyms:
2-(4-Nitrophenyl) 1-(Phenylmethyl) (2S)-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 2-(4-nitrophenyl) 1-(phenylmethyl) ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 1-benzyl p-nitrophenyl ester, L-
1,2-Pyrrolidinedicarboxylic acid, 2-(4-nitrophenyl) 1-(phenylmethyl) ester, (S)-
2-(4-Nitrophenyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
N-Carbobenzoxy-L-proline p-nitrophenyl ester
N-(Benzyloxycarbonyl)-L-proline p-nitrophenyl ester
N-(Benzyloxycarbonyl)-L-proline 4-nitrophenyl ester
N-Carbobenzoxy-S-proline-p-nitrophenylester
1-O-Benzyl 2-O-(4-nitrophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
Identifiers:
SMILES:
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C19H18N2O6/c22-18(27-16-10-8-15(9-11-16)21(24)25)17-7-4-12-20(17)19(23)26-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1
Key Properties
Melting Point
94-95.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.36 g/mol | CAS Common Chemistry |
| 370.3610000000001 g/mol | RDKit | |
| 370.116486296 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)OC3=CC=C(C=C3)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O6/c22-18(27-16-10-8-15(9-11-16)21(24)25)17-7-4-12-20(17)19(23)26-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GXUFIJVKXYWCAO-KRWDZBQOSA-N | CAS Common Chemistry |
| Melting Point | 94-95.5 °C | CAS Common Chemistry |
| Name | 2-(4-Nitrophenyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.98 Ų | RDKit |
| LogP | 3.301400000000002 | RDKit |
| Molar Refractivity | 95.08640000000003 | RDKit |
