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Molecule
Ramiprilat
CAS: 87269-97-4 · C21H28N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87269-97-4
- Molecular Formula
- C21H28N2O5
- Molecular Mass
- 388.46 g/mol
Identifiers
CAS Registry Number
87269-97-4
SMILES
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChI Key
KEDYTOTWMPBSLG-HILJTLORSA-N
InChI
InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1
Names and Synonyms
- Ramiprilat Common Name
- Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-1-oxopropyl]octahydro-, (2S,3aS,6aS)- Synonym
- Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[2-[(1-carboxy-3-phenylpropyl)amino]-1-oxopropyl]octahydro-, [2S-[1[R*(R*)],2α,3aβ,6aβ]]- Synonym
- (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-1-oxopropyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid Synonym
- HOE 498 diacid Synonym
- Ramipril diacid Synonym
- Ramiprilat Synonym
- Ramiprilate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.46 g/mol | CAS Common Chemistry |
| 388.4640000000002 g/mol | RDKit | |
| 388.464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCC12)C)CCC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KEDYTOTWMPBSLG-HILJTLORSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | Ramiprilat | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.94000000000001 Ų | RDKit |
| 106.94 Ų | RDKit | |
| 106.71 Ų | chempirical lib | |
| LogP | 1.9046999999999994 | RDKit |
| 1.9047 | RDKit | |
| Molar Refractivity | 102.80030000000005 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 3 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 388.19982199599997 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 = 388.46 g/mol. Edit any field — others recompute live.
