About [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
[(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate (PubChem CID 90214724) has the molecular formula C23H29ClN2O3
and a molecular weight of 416.95 g/mol. Its IUPAC name is [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate |
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| PubChem CID | 90214724 |
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| Molecular Formula | C23H29ClN2O3 |
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| Molecular Weight | 416.95 g/mol |
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| Exact Mass | 416.19 |
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| IUPAC Name | [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate |
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| SMILES | CC[C@@H](Nc1ccc(C)c(CN2CC[C@@H](OC(=O)O)C2)c1)c1ccc(Cl)c(C)c1 |
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| InChI | InChI=1S/C23H29ClN2O3/c1-4-22(17-6-8-21(24)16(3)11-17)25-19-7-5-15(2)18(12-19)13-26-10-9-20(14-26)29-23(27)28/h5-8,11-12,20,22,25H,4,9-10,13-14H2,1-3H3,(H,27,28)/t20-,22-/m1/s1 |
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| InChIKey | FJYAYYVTQJDUAA-IFMALSPDSA-N |
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| XLogP | 5.79 |
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| TPSA | 61.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 416.95 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate?
The IUPAC name of [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate (CID 90214724) is [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate?
The canonical SMILES for [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate is CC[C@@H](Nc1ccc(C)c(CN2CC[C@@H](OC(=O)O)C2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate?
The InChIKey is FJYAYYVTQJDUAA-IFMALSPDSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-4-22(17-6-8-21(24)16(3)11-17)25-19-7-5-15(2)18(12-19)13-26-10-9-20(14-26)29-23(27)28/h5-8,11-12,20,22,25H,4,9-10,13-14H2,1-3H3,(H,27,28)/t20-,22-/m1/s1.
What are the key properties of [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate?
[(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 416.95 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 90214724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).