About methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid
methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid (PubChem CID 146160203) has the molecular formula C26H31NO7
and a molecular weight of 469.53 g/mol. Its IUPAC name is methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid.
Molecular Properties
| Compound Name | methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid |
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| PubChem CID | 146160203 |
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| Molecular Formula | C26H31NO7 |
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| Molecular Weight | 469.53 g/mol |
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| Exact Mass | 469.21 |
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| IUPAC Name | methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid |
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| SMILES | COC(=O)[C@@]1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1.O=C(O)C(=O)O |
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| InChI | InChI=1S/C24H29NO3.C2H2O4/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11,21,27H,12-17H2,1-2H3;(H,3,4)(H,5,6)/t21?,24-;/m1./s1 |
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| InChIKey | PEFYUSZBWILOFC-NWGKKINUSA-N |
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| XLogP | 2.56 |
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| TPSA | 124.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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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 | 469.53 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid?
The IUPAC name of methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid (CID 146160203) is methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid.
What is the SMILES notation for methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid?
The canonical SMILES for methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid is COC(=O)[C@@]1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid?
The InChIKey is PEFYUSZBWILOFC-NWGKKINUSA-N. The full InChI is InChI=1S/C24H29NO3.C2H2O4/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11,21,27H,12-17H2,1-2H3;(H,3,4)(H,5,6)/t21?,24-;/m1./s1.
What are the key properties of methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid?
methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid has a molecular weight of 469.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid is sourced from PubChem (CID 146160203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).