About tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate
tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate (PubChem CID 129240175) has the molecular formula C27H34BrFN4O3
and a molecular weight of 561.50 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate.
Molecular Properties
| Compound Name | tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate |
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| PubChem CID | 129240175 |
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| Molecular Formula | C27H34BrFN4O3 |
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| Molecular Weight | 561.50 g/mol |
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| Exact Mass | 560.18 |
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| IUPAC Name | tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate |
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| SMILES | COc1ccc(Cn2nnc([C@@H](Cc3ccc(Br)c(F)c3)C(CC(C)C)C(=O)OC(C)(C)C)n2)cc1 |
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| InChI | InChI=1S/C27H34BrFN4O3/c1-17(2)13-22(26(34)36-27(3,4)5)21(14-19-9-12-23(28)24(29)15-19)25-30-32-33(31-25)16-18-7-10-20(35-6)11-8-18/h7-12,15,17,21-22H,13-14,16H2,1-6H3/t21-,22?/m0/s1 |
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| InChIKey | OMVFLKPXARADRZ-HMTLIYDFSA-N |
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| XLogP | 5.96 |
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| TPSA | 79.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.50 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate (CID 129240175) is tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate is COc1ccc(Cn2nnc([C@@H](Cc3ccc(Br)c(F)c3)C(CC(C)C)C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate?
The InChIKey is OMVFLKPXARADRZ-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H34BrFN4O3/c1-17(2)13-22(26(34)36-27(3,4)5)21(14-19-9-12-23(28)24(29)15-19)25-30-32-33(31-25)16-18-7-10-20(35-6)11-8-18/h7-12,15,17,21-22H,13-14,16H2,1-6H3/t21-,22?/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate?
tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate has a molecular weight of 561.50 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate is sourced from PubChem (CID 129240175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).