About 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid
1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 87726139) has the molecular formula C26H34FN2O6+
and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid |
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| PubChem CID | 87726139 |
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| Molecular Formula | C26H34FN2O6+ |
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| Molecular Weight | 489.56 g/mol |
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| Exact Mass | 489.24 |
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| IUPAC Name | 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid |
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| SMILES | COCC1(C(N)=O)CCC(c2ccc(OCc3ccccc3F)c(OC)c2)[N+]1(C(=O)O)C(C)(C)C |
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| InChI | InChI=1S/C26H33FN2O6/c1-25(2,3)29(24(31)32)20(12-13-26(29,16-33-4)23(28)30)17-10-11-21(22(14-17)34-5)35-15-18-8-6-7-9-19(18)27/h6-11,14,20H,12-13,15-16H2,1-5H3,(H2-,28,30,31,32)/p+1 |
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| InChIKey | KLBGDOHQPMIECR-UHFFFAOYSA-O |
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| XLogP | 4.41 |
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| TPSA | 108.08 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 | 35 |
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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 | 489.56 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid (CID 87726139) is 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid is COCC1(C(N)=O)CCC(c2ccc(OCc3ccccc3F)c(OC)c2)[N+]1(C(=O)O)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KLBGDOHQPMIECR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H33FN2O6/c1-25(2,3)29(24(31)32)20(12-13-26(29,16-33-4)23(28)30)17-10-11-21(22(14-17)34-5)35-15-18-8-6-7-9-19(18)27/h6-11,14,20H,12-13,15-16H2,1-5H3,(H2-,28,30,31,32)/p+1.
What are the key properties of 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid?
1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 489.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87726139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).