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Molecule
1-[(4-Nitrophenyl)Methyl] (2S,4S)-2-[[(3-Carboxyphenyl)Amino]Carbonyl]-4-Mercapto-1-Pyrrolidinecarboxylate
CAS: 202467-69-4 · C20H19N3O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 202467-69-4
- Molecular Formula
- C20H19N3O7S
- Molecular Mass
- 445.45 g/mol
Identifiers
CAS Registry Number
202467-69-4
SMILES
O=C(O)c1cccc(N=C(O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1
InChI Key
RTQKWWOSWDCUMA-IRXDYDNUSA-N
InChI
InChI=1S/C20H19N3O7S/c24-18(21-14-3-1-2-13(8-14)19(25)26)17-9-16(31)10-22(17)20(27)30-11-12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1
Names and Synonyms
- 1-[(4-Nitrophenyl)Methyl] (2S,4S)-2-[[(3-Carboxyphenyl)Amino]Carbonyl]-4-Mercapto-1-Pyrrolidinecarboxylate Synonym
- 1-Pyrrolidinecarboxylic acid, 2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-, 1-[(4-nitrophenyl)methyl] ester, (2S,4S)- Synonym
- 1-Pyrrolidinecarboxylic acid, 2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-, 1-[(4-nitrophenyl)methyl] ester, (2S-cis)- Synonym
- 1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate Synonym
- 3-[[[(2S,4S)-1-(4-Nitrobenzyloxycarbonyl)-4-mercaptopyrrolidin-2-yl]carbonyl]amino]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.45 g/mol | CAS Common Chemistry |
| 445.4530000000002 g/mol | RDKit | |
| 445.453 g/mol | RDKit | |
| 445.446 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=C(C1)NC(=O)C2N(C(=O)OCC3=CC=C(C=C3)N(=O)=O)CC(S)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H19N3O7S/c24-18(21-14-3-1-2-13(8-14)19(25)26)17-9-16(31)10-22(17)20(27)30-11-12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RTQKWWOSWDCUMA-IRXDYDNUSA-N | CAS Common Chemistry |
| Name | 1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 142.57 Ų | RDKit |
| LogP | 3.5905000000000014 | RDKit |
| 3.5905 | RDKit | |
| Molar Refractivity | 114.29150000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 445.09437094799995 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 = 445.45 g/mol. Edit any field — others recompute live.
