5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole

C15H17FN2O3S — CID 124960502

IUPAC5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole
SMILESCS(=O)(=O)N1CC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1
InChIInChI=1S/C15H17FN2O3S/c1-22(19,20)18-6-5-12(10-18)15-17-9-14(21-15)8-11-3-2-4-13(16)7-11/h2-4,7,9,12H,5-6,8,10H2,1H3/t12-/m0/s1
InChIKeyGVAKONNEJMVRSF-LBPRGKRZSA-N
MW324.38 g/mol
LogP2.15
Rot. Bonds4

About 5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole

5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole (PubChem CID 124960502) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole
PubChem CID124960502
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Name5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole
SMILESCS(=O)(=O)N1CC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1
InChIInChI=1S/C15H17FN2O3S/c1-22(19,20)18-6-5-12(10-18)15-17-9-14(21-15)8-11-3-2-4-13(16)7-11/h2-4,7,9,12H,5-6,8,10H2,1H3/t12-/m0/s1
InChIKeyGVAKONNEJMVRSF-LBPRGKRZSA-N
XLogP2.15
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole (CID 124960502) is 5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole is CS(=O)(=O)N1CC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole?
The InChIKey is GVAKONNEJMVRSF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c1-22(19,20)18-6-5-12(10-18)15-17-9-14(21-15)8-11-3-2-4-13(16)7-11/h2-4,7,9,12H,5-6,8,10H2,1H3/t12-/m0/s1.
What are the key properties of 5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole?
5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole has a molecular weight of 324.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3-oxazole is sourced from PubChem (CID 124960502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).