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Molecule
(4-Nitrophenyl)Methyl (2S,4S)-2-[(Dimethylamino)Carbonyl]-4-Mercapto-1-Pyrrolidinecarboxylate
CAS: 96034-64-9 · C15H19N3O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96034-64-9
- Molecular Formula
- C15H19N3O5S
- Molecular Mass
- 353.40 g/mol
Identifiers
CAS Registry Number
96034-64-9
SMILES
CN(C)C(=O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChI Key
VGLBNJWGUYQZHD-STQMWFEESA-N
InChI
InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1
Names and Synonyms
- (4-Nitrophenyl)Methyl (2S,4S)-2-[(Dimethylamino)Carbonyl]-4-Mercapto-1-Pyrrolidinecarboxylate Synonym
- (4-Nitrophenyl)methyl (2S,4S)-2-[(dimethylamino)carbonyl]-4-mercapto-1-pyrrolidinecarboxylate Synonym
- 1-Pyrrolidinecarboxylic acid, 2-[(dimethylamino)carbonyl]-4-mercapto-, (4-nitrophenyl)methyl ester, (2S,4S)- Synonym
- 1-Pyrrolidinecarboxylic acid, 2-[(dimethylamino)carbonyl]-4-mercapto-, (4-nitrophenyl)methyl ester, (2S-cis)- Synonym
- (2S,4S)-2-Dimethylaminocarbonyl-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-pyrrolidine Synonym
- (2S,4S)-N,N-Dimethyl-1-(4-nitrobenzyloxycarbonyl)-4-mercaptopyrrolidine-2-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.40 g/mol | CAS Common Chemistry |
| 353.40000000000003 g/mol | RDKit | |
| 353.4 g/mol | RDKit | |
| 353.393 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1=CC=C(C=C1)N(=O)=O)N2CC(S)CC2C(=O)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VGLBNJWGUYQZHD-STQMWFEESA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | (4-Nitrophenyl)methyl (2S,4S)-2-[(dimethylamino)carbonyl]-4-mercapto-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.99000000000001 Ų | RDKit |
| 92.99 Ų | RDKit | |
| LogP | 1.6923000000000001 | RDKit |
| 1.6923 | RDKit | |
| 1.77 | chempirical lib | |
| Molar Refractivity | 89.86040000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 353.104541708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 353.40 g/mol. Edit any field — others recompute live.
