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Molecule
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
Identifiers
CAS Registry Number
219909-83-8
SMILES
Cl.O=C(O)c1cccc(N=C(O)[C@@H]2C[C@H](S)CN2)c1
InChI Key
DDRIIBZWSJDJQQ-IYPAPVHQSA-N
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
Names and Synonyms
- Benzoic Acid, 3-[[[(2S,4S)-4-Mercapto-2-Pyrrolidinyl]Carbonyl]Amino]-, Hydrochloride (1:1) Systematic Name
- Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, hydrochloride (1:1) Synonym
- Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.78 g/mol | CAS Common Chemistry |
| 302.783 g/mol | RDKit | |
| 302.773 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 302.0491910200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 302.78 g/mol. Edit any field — others recompute live.
