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

C16H17ClFN3O3 — CID 131897438

IUPAC4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1nc(-c2ccccc2Cl)no1)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C16H17ClFN3O3/c17-11-5-2-1-4-10(11)16-19-14(24-20-16)6-3-7-15(23)21-8-12(18)13(22)9-21/h1-2,4-5,12-13,22H,3,6-9H2/t12-,13-/m1/s1
InChIKeyZDSLULAYCCHPNP-CHWSQXEVSA-N
MW353.78 g/mol
LogP2.25
Rot. Bonds5

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

4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one (PubChem CID 131897438) has the molecular formula C16H17ClFN3O3 and a molecular weight of 353.78 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one
PubChem CID131897438
Molecular FormulaC16H17ClFN3O3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Name4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1nc(-c2ccccc2Cl)no1)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C16H17ClFN3O3/c17-11-5-2-1-4-10(11)16-19-14(24-20-16)6-3-7-15(23)21-8-12(18)13(22)9-21/h1-2,4-5,12-13,22H,3,6-9H2/t12-,13-/m1/s1
InChIKeyZDSLULAYCCHPNP-CHWSQXEVSA-N
XLogP2.25
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135112786
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(tetrazolidin-5-yl)butanamide
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CID 24507460
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
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4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
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3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62098241
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
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3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 70788558

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one (CID 131897438) is 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one is O=C(CCCc1nc(-c2ccccc2Cl)no1)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one?
The InChIKey is ZDSLULAYCCHPNP-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17ClFN3O3/c17-11-5-2-1-4-10(11)16-19-14(24-20-16)6-3-7-15(23)21-8-12(18)13(22)9-21/h1-2,4-5,12-13,22H,3,6-9H2/t12-,13-/m1/s1.
What are the key properties of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one?
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one has a molecular weight of 353.78 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 131897438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).