About tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 67148214) has the molecular formula C27H39N3O6
and a molecular weight of 501.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate |
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| PubChem CID | 67148214 |
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| Molecular Formula | C27H39N3O6 |
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| Molecular Weight | 501.62 g/mol |
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| Exact Mass | 501.28 |
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| IUPAC Name | tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate |
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| SMILES | COc1ccc2occ(CC3CCCN3C(=O)C(NC(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)c2c1 |
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| InChI | InChI=1S/C27H39N3O6/c1-16(2)23(29-24(31)17(3)28-26(33)36-27(4,5)6)25(32)30-12-8-9-19(30)13-18-15-35-22-11-10-20(34-7)14-21(18)22/h10-11,14-17,19,23H,8-9,12-13H2,1-7H3,(H,28,33)(H,29,31) |
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| InChIKey | YHOLKKTZTWSFMO-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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| TPSA | 110.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.62 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 67148214) is tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is COc1ccc2occ(CC3CCCN3C(=O)C(NC(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)c2c1.
What is the InChIKey of tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YHOLKKTZTWSFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-16(2)23(29-24(31)17(3)28-26(33)36-27(4,5)6)25(32)30-12-8-9-19(30)13-18-15-35-22-11-10-20(34-7)14-21(18)22/h10-11,14-17,19,23H,8-9,12-13H2,1-7H3,(H,28,33)(H,29,31).
What are the key properties of tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 501.62 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67148214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).