(3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one

C17H19F2N3O3 — CID 129325804

IUPAC(3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESCc1noc([C@H]2C[C@H](O)CN2C(=O)C[C@@H](C)c2ccc(F)cc2F)n1
InChIInChI=1S/C17H19F2N3O3/c1-9(13-4-3-11(18)6-14(13)19)5-16(24)22-8-12(23)7-15(22)17-20-10(2)21-25-17/h3-4,6,9,12,15,23H,5,7-8H2,1-2H3/t9-,12+,15-/m1/s1
InChIKeyCMDHREXWCDROGM-MURWCNHISA-N
MW351.35 g/mol
LogP2.48
Rot. Bonds4

About (3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one

(3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 129325804) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is (3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID129325804
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name(3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESCc1noc([C@H]2C[C@H](O)CN2C(=O)C[C@@H](C)c2ccc(F)cc2F)n1
InChIInChI=1S/C17H19F2N3O3/c1-9(13-4-3-11(18)6-14(13)19)5-16(24)22-8-12(23)7-15(22)17-20-10(2)21-25-17/h3-4,6,9,12,15,23H,5,7-8H2,1-2H3/t9-,12+,15-/m1/s1
InChIKeyCMDHREXWCDROGM-MURWCNHISA-N
XLogP2.48
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-difluorophenyl)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 128967064
(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one
CID 128966039
(3-chloro-5-fluorophenyl)-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128967890
1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 129344895
1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-indol-1-ylethanone
CID 129004432
2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128997360
(3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129475877
(3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
CID 97250606
3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
CID 75436704
2-(2,4-difluorophenyl)-1-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
CID 128981752
1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 75397943
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 97254193

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one (CID 129325804) is (3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one is Cc1noc([C@H]2C[C@H](O)CN2C(=O)C[C@@H](C)c2ccc(F)cc2F)n1.
What is the InChIKey of (3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is CMDHREXWCDROGM-MURWCNHISA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-9(13-4-3-11(18)6-14(13)19)5-16(24)22-8-12(23)7-15(22)17-20-10(2)21-25-17/h3-4,6,9,12,15,23H,5,7-8H2,1-2H3/t9-,12+,15-/m1/s1.
What are the key properties of (3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
(3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 351.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 129325804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).