1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

C17H20FN3O3 — CID 97254193

IUPAC1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1noc(CCCC(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN3O3/c1-11-19-16(24-20-11)3-2-4-17(23)21-10-14(22)9-15(21)12-5-7-13(18)8-6-12/h5-8,14-15,22H,2-4,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyJFDKPVRVCSONTM-HUUCEWRRSA-N
MW333.36 g/mol
LogP2.17
Rot. Bonds5

About 1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 97254193) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID97254193
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1noc(CCCC(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN3O3/c1-11-19-16(24-20-11)3-2-4-17(23)21-10-14(22)9-15(21)12-5-7-13(18)8-6-12/h5-8,14-15,22H,2-4,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyJFDKPVRVCSONTM-HUUCEWRRSA-N
XLogP2.17
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 75397943
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 100672102
1-(3-hydroxyazetidin-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71853002
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one
CID 56798349
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463
3-(2-fluorophenoxy)-1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 128990138
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129352330
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129346531
(3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124696268
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129352053
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 129352286
(2,6-dimethylpyrimidin-4-yl)-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346644

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 97254193) is 1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is Cc1noc(CCCC(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)n1.
What is the InChIKey of 1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is JFDKPVRVCSONTM-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-11-19-16(24-20-11)3-2-4-17(23)21-10-14(22)9-15(21)12-5-7-13(18)8-6-12/h5-8,14-15,22H,2-4,9-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 333.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 97254193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).