About tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate
tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate (PubChem CID 69400886) has the molecular formula C35H44BrN3O4
and a molecular weight of 650.66 g/mol. Its IUPAC name is tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate |
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| PubChem CID | 69400886 |
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| Molecular Formula | C35H44BrN3O4 |
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| Molecular Weight | 650.66 g/mol |
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| Exact Mass | 649.25 |
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| IUPAC Name | tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCC1CC1c1ccc(-c2ccncc2)cc1.CC(C)(C)OC(=O)NCC1CC1c1ccc(Br)cc1 |
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| InChI | InChI=1S/C20H24N2O2.C15H20BrNO2/c1-20(2,3)24-19(23)22-13-17-12-18(17)16-6-4-14(5-7-16)15-8-10-21-11-9-15;1-15(2,3)19-14(18)17-9-11-8-13(11)10-4-6-12(16)7-5-10/h4-11,17-18H,12-13H2,1-3H3,(H,22,23);4-7,11,13H,8-9H2,1-3H3,(H,17,18) |
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| InChIKey | WTQAEMLOURVQBF-UHFFFAOYSA-N |
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| XLogP | 8.45 |
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| TPSA | 89.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.66 |
| LogP ≤ 5 | 8.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate (CID 69400886) is tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CC1c1ccc(-c2ccncc2)cc1.CC(C)(C)OC(=O)NCC1CC1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate?
The InChIKey is WTQAEMLOURVQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C15H20BrNO2/c1-20(2,3)24-19(23)22-13-17-12-18(17)16-6-4-14(5-7-16)15-8-10-21-11-9-15;1-15(2,3)19-14(18)17-9-11-8-13(11)10-4-6-12(16)7-5-10/h4-11,17-18H,12-13H2,1-3H3,(H,22,23);4-7,11,13H,8-9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate?
tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate has a molecular weight of 650.66 g/mol, XLogP of 8.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 69400886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).