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Molecule
Vildagliptin
CAS: 274901-16-5 · C17H25N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 274901-16-5
- Molecular Formula
- C17H25N3O2
- Molecular Mass
- 303.41 g/mol
Identifiers
CAS Registry Number
274901-16-5
SMILES
N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChI Key
SYOKIDBDQMKNDQ-XWTIBIIYSA-N
InChI
InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
Names and Synonyms
- Vildagliptin Common Name
- 2-Pyrrolidinecarbonitrile, 1-[2-[(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-, (2S)- Synonym
- 2-Pyrrolidinecarbonitrile, 1-[[(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-, (2S)- Synonym
- (2S)-1-[2-[(3-Hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-2-pyrrolidinecarbonitrile Synonym
- Vildagliptin Synonym
- LAF 237 Synonym
- NVP-LAF 237 Synonym
- Galvus Synonym
- Equa Synonym
- DSP 7238 Synonym
- (S)-1-[2-[(3-Hydroxyadamant-1-yl)amino]acetyl]pyrrolidine-2-carbonitrile Synonym
- (2S)-1-[2-[(3-Hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile Synonym
- Xiliarx Synonym
- Jalra Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.41 g/mol | CAS Common Chemistry |
| 303.4060000000001 g/mol | RDKit | |
| 303.406 g/mol | RDKit | |
| Canonical SMILES | N#CC1N(C(=O)CNC23CC4CC(CC(O)(C4)C2)C3)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SYOKIDBDQMKNDQ-XWTIBIIYSA-N | CAS Common Chemistry |
| Melting Point | 148-150 °C @ Solvent: Ethyl acetate, Isopropanol | CAS Common Chemistry |
| Name | Vildagliptin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.36 Ų | RDKit |
| LogP | 1.1742799999999989 | RDKit |
| 1.1743 | RDKit | |
| Molar Refractivity | 80.71350000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8824 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 303.19467704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
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MW = 303.41 g/mol. Edit any field — others recompute live.
