About propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate
propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate (PubChem CID 66662251) has the molecular formula C29H32FN3O5
and a molecular weight of 521.59 g/mol. Its IUPAC name is propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate |
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| PubChem CID | 66662251 |
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| Molecular Formula | C29H32FN3O5 |
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| Molecular Weight | 521.59 g/mol |
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| Exact Mass | 521.23 |
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| IUPAC Name | propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate |
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| SMILES | CCCOC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1 |
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| InChI | InChI=1S/C29H32FN3O5/c1-2-17-37-27(36)32-15-13-31(14-16-32)20-7-8-23(24(30)18-20)28(9-10-28)26(35)33-12-11-29(19-33)22-6-4-3-5-21(22)25(34)38-29/h3-8,18H,2,9-17,19H2,1H3/t29-/m0/s1 |
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| InChIKey | UGPHRJPJTJHZRG-LJAQVGFWSA-N |
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| XLogP | 3.82 |
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| TPSA | 79.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.59 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate (CID 66662251) is propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1.
What is the InChIKey of propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?
The InChIKey is UGPHRJPJTJHZRG-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-2-17-37-27(36)32-15-13-31(14-16-32)20-7-8-23(24(30)18-20)28(9-10-28)26(35)33-12-11-29(19-33)22-6-4-3-5-21(22)25(34)38-29/h3-8,18H,2,9-17,19H2,1H3/t29-/m0/s1.
What are the key properties of propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate?
propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 66662251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).