About (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid
(3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid (PubChem CID 156777867) has the molecular formula C21H26ClN3O4
and a molecular weight of 419.91 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid.
Molecular Properties
| Compound Name | (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid |
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| PubChem CID | 156777867 |
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| Molecular Formula | C21H26ClN3O4 |
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| Molecular Weight | 419.91 g/mol |
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| Exact Mass | 419.16 |
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| IUPAC Name | (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid |
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| SMILES | N[C@@]1(Cc2ccc(Cl)cc2)CCCN(O[C@@H](CC(=O)O)Cc2cccc[n+]2[O-])C1 |
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| InChI | InChI=1S/C21H26ClN3O4/c22-17-7-5-16(6-8-17)14-21(23)9-3-10-24(15-21)29-19(13-20(26)27)12-18-4-1-2-11-25(18)28/h1-2,4-8,11,19H,3,9-10,12-15,23H2,(H,26,27)/t19-,21-/m1/s1 |
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| InChIKey | UCAGMHZEYNVANB-TZIWHRDSSA-N |
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| XLogP | 2.33 |
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| TPSA | 102.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 419.91 |
| LogP ≤ 5 | 2.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid?
The IUPAC name of (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid (CID 156777867) is (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid.
What is the SMILES notation for (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid?
The canonical SMILES for (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid is N[C@@]1(Cc2ccc(Cl)cc2)CCCN(O[C@@H](CC(=O)O)Cc2cccc[n+]2[O-])C1.
What is the InChIKey of (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid?
The InChIKey is UCAGMHZEYNVANB-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c22-17-7-5-16(6-8-17)14-21(23)9-3-10-24(15-21)29-19(13-20(26)27)12-18-4-1-2-11-25(18)28/h1-2,4-8,11,19H,3,9-10,12-15,23H2,(H,26,27)/t19-,21-/m1/s1.
What are the key properties of (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid?
(3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid has a molecular weight of 419.91 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid is sourced from PubChem (CID 156777867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).