About tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 67231425) has the molecular formula C26H31F4N3O3
and a molecular weight of 509.54 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate |
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| PubChem CID | 67231425 |
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| Molecular Formula | C26H31F4N3O3 |
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| Molecular Weight | 509.54 g/mol |
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| Exact Mass | 509.23 |
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| IUPAC Name | tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate |
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| SMILES | Cc1cc(N(C)C(=O)N(C)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C26H31F4N3O3/c1-16-11-18(26(28,29)30)13-20(12-16)31(5)23(34)32(6)22-15-33(24(35)36-25(2,3)4)14-21(22)17-7-9-19(27)10-8-17/h7-13,21-22H,14-15H2,1-6H3/t21-,22+/m0/s1 |
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| InChIKey | FSFZVRBUNBWKMI-FCHUYYIVSA-N |
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| XLogP | 6.04 |
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| TPSA | 53.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.54 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate (CID 67231425) is tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate is Cc1cc(N(C)C(=O)N(C)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is FSFZVRBUNBWKMI-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H31F4N3O3/c1-16-11-18(26(28,29)30)13-20(12-16)31(5)23(34)32(6)22-15-33(24(35)36-25(2,3)4)14-21(22)17-7-9-19(27)10-8-17/h7-13,21-22H,14-15H2,1-6H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67231425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).