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Molecule
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
Identifiers
CAS Registry Number
3304-59-4
SMILES
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChI Key
GXUFIJVKXYWCAO-KRWDZBQOSA-N
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
Names and Synonyms
- 2-(4-Nitrophenyl) 1-(Phenylmethyl) (2S)-1,2-Pyrrolidinedicarboxylate Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 2-(4-nitrophenyl) 1-(phenylmethyl) ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 1-benzyl p-nitrophenyl ester, L- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 2-(4-nitrophenyl) 1-(phenylmethyl) ester, (S)- Synonym
- 2-(4-Nitrophenyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate Synonym
- N-Carbobenzoxy-L-proline p-nitrophenyl ester Synonym
- N-(Benzyloxycarbonyl)-L-proline p-nitrophenyl ester Synonym
- N-(Benzyloxycarbonyl)-L-proline 4-nitrophenyl ester Synonym
- N-Carbobenzoxy-S-proline-p-nitrophenylester Synonym
- 1-O-Benzyl 2-O-(4-nitrophenyl) (2S)-pyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.36 g/mol | CAS Common Chemistry |
| 370.3610000000001 g/mol | RDKit | |
| 370.361 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 |
| 93.91 Ų | chempirical lib | |
| LogP | 3.301400000000002 | RDKit |
| 3.3014 | RDKit | |
| Molar Refractivity | 95.08640000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 370.116486296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 370.36 g/mol. Edit any field — others recompute live.
