About tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 121248382) has the molecular formula C29H48BrN3O5
and a molecular weight of 598.62 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine.
Molecular Properties
| Compound Name | tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine |
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| PubChem CID | 121248382 |
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| Molecular Formula | C29H48BrN3O5 |
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| Molecular Weight | 598.62 g/mol |
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| Exact Mass | 597.28 |
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| IUPAC Name | tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine |
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| SMILES | CCN(C(C)C)C(C)C.CCOC(=O)C(C)(NC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(Br)cc1 |
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| InChI | InChI=1S/C21H29BrN2O5.C8H19N/c1-6-28-18(26)21(5,14-9-11-15(22)12-10-14)23-17(25)16-8-7-13-24(16)19(27)29-20(2,3)4;1-6-9(7(2)3)8(4)5/h9-12,16H,6-8,13H2,1-5H3,(H,23,25);7-8H,6H2,1-5H3 |
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| InChIKey | QLVLSNALCDLCOU-UHFFFAOYSA-N |
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| XLogP | 5.87 |
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| TPSA | 88.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.62 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
The IUPAC name of tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine (CID 121248382) is tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
The canonical SMILES for tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine is CCN(C(C)C)C(C)C.CCOC(=O)C(C)(NC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
The InChIKey is QLVLSNALCDLCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O5.C8H19N/c1-6-28-18(26)21(5,14-9-11-15(22)12-10-14)23-17(25)16-8-7-13-24(16)19(27)29-20(2,3)4;1-6-9(7(2)3)8(4)5/h9-12,16H,6-8,13H2,1-5H3,(H,23,25);7-8H,6H2,1-5H3.
What are the key properties of tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 598.62 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 121248382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).