About 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 159587033) has the molecular formula C97H137FN19O19S3+
and a molecular weight of 1988.48 g/mol. Its IUPAC name is 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
Frequently Asked Questions
What is the IUPAC name of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 159587033) is 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is C=S1(=O)CN=C([C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C)no2)C(C)C)N1.C=S1(=O)CN=C([C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(C)no2)C(C)C)N1.C=S1(=O)CN=C([C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(C)no2)C(C)C)N1.Cc1cc(C(C(=O)N2CC(O)CC2C2=NOC(C)(c3ccc(-c4ccccc4F)cc3)C2)C(C)C)on1.Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@@H]2C2=N[N+](C)(C)C(C)(C)C2)C(C)C)on1.
What is the InChIKey of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is BQWOUIWNZSZJIX-YPZWCFEQSA-N. The full InChI is InChI=1S/C29H32FN3O4.C20H33N4O3.3C16H24N4O4S/c1-17(2)27(26-13-18(3)31-36-26)28(35)33-16-21(34)14-25(33)24-15-29(4,37-32-24)20-11-9-19(10-12-20)22-7-5-6-8-23(22)30;1-12(2)18(17-8-13(3)22-27-17)19(26)23-11-14(25)9-16(23)15-10-20(4,5)24(6,7)21-15;3*1-9(2)14(13-5-10(3)18-24-13)16(22)20-7-11(21)6-12(20)15-17-8-25(4,23)19-15/h5-13,17,21,25,27,34H,14-16H2,1-4H3;8,12,14,16,18,25H,9-11H2,1-7H3;3*5,9,11-12,14,21H,4,6-8H2,1-3H3,(H,17,19,23)/q;+1;;;/t;14-,16-,18+;11-,12+,14?,25?;11-,12+,14+,25?;11-,12+,14-,25?/m.1111/s1.
What are the key properties of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 1988.48 g/mol, XLogP of 8.31, 22 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 159587033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).