Q49

(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one

Created:	2022-06-01
Last modified:	2023-12-20

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3 entries where Q49 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	1
Bond Count	28
Aromatic Bond Count	6

2D diagram of Q49

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Chemical Component Summary
Name	(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
Systematic Name (OpenEye OEToolkits)	(3~{S})-3-(3-fluoranylphenoxy)-1-methyl-pyrrolidin-2-one
Formula	C₁₁ H₁₂ F N O₂
Molecular Weight	209.217
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCC(Oc2cc(F)ccc2)C1=O
SMILES	CACTVS	3.385	CN1CC[CH](Oc2cccc(F)c2)C1=O
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(C1=O)Oc2cccc(c2)F
Canonical SMILES	CACTVS	3.385	CN1CC[C@H](Oc2cccc(F)c2)C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1CC[C@@H](C1=O)Oc2cccc(c2)F
InChI	InChI	1.03	InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3
InChIKey	InChI	1.03	JWLJWMCLUCDWSD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	96002647

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.