About (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
(4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59383140) has the molecular formula C23H27ClFN3O3
and a molecular weight of 447.94 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate.
Molecular Properties
| Compound Name | (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate |
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| PubChem CID | 59383140 |
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| Molecular Formula | C23H27ClFN3O3 |
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| Molecular Weight | 447.94 g/mol |
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| Exact Mass | 447.17 |
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| IUPAC Name | (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate |
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| SMILES | N#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CCC(C(=O)OCc3ccc(Cl)cc3)(CC1)CC2 |
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| InChI | InChI=1S/C23H27ClFN3O3/c24-17-3-1-16(2-4-17)15-31-21(30)22-5-8-23(9-6-22,10-7-22)27-13-20(29)28-14-18(25)11-19(28)12-26/h1-4,18-19,27H,5-11,13-15H2/t18-,19-,22?,23?/m0/s1 |
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| InChIKey | YDGVNWLGKBWGFJ-NAMINWQUSA-N |
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| XLogP | 3.53 |
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| TPSA | 82.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.94 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 59383140) is (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CCC(C(=O)OCc3ccc(Cl)cc3)(CC1)CC2.
What is the InChIKey of (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is YDGVNWLGKBWGFJ-NAMINWQUSA-N. The full InChI is InChI=1S/C23H27ClFN3O3/c24-17-3-1-16(2-4-17)15-31-21(30)22-5-8-23(9-6-22,10-7-22)27-13-20(29)28-14-18(25)11-19(28)12-26/h1-4,18-19,27H,5-11,13-15H2/t18-,19-,22?,23?/m0/s1.
What are the key properties of (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
(4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59383140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).