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Benzoic Acid, 3-[[[(2S,4S)-4-Mercapto-2-Pyrrolidinyl]Carbonyl]Amino]-, Hydrochloride (1:1)
CAS: 219909-83-8 | C12H15ClN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
219909-83-8
Molecular Formula:
C12H15ClN2O3S
Molecular Mass:
302.78 g/mol
Names and Synonyms:
Benzoic Acid, 3-[[[(2S,4S)-4-Mercapto-2-Pyrrolidinyl]Carbonyl]Amino]-, Hydrochloride (1:1)
Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, hydrochloride (1:1)
Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, monohydrochloride
Identifiers:
SMILES:
Cl.O=C(O)c1cccc(N=C(O)[C@@H]2C[C@H](S)CN2)c1
InChI:
InChI=1S/C12H14N2O3S.ClH/c15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;/h1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H/t9-,10-;/m0./s1
Key Properties
Melting Point
212 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 302.78 g/mol | CAS Common Chemistry |
| 302.783 g/mol | RDKit | |
| 302.0491910200001 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C=1C=CC=C(C1)NC(=O)C2NCC(S)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O3S.ClH/c15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;/h1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H/t9-,10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDRIIBZWSJDJQQ-IYPAPVHQSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.92 Ų | RDKit |
| LogP | 2.0549 | RDKit |
| Molar Refractivity | 79.55480000000004 | RDKit |
