1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile

C13H13FN2O2 — CID 82086762

IUPAC1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile
SMILESN#CC1CC(=O)N(CCOc2cccc(F)c2)C1
InChIInChI=1S/C13H13FN2O2/c14-11-2-1-3-12(7-11)18-5-4-16-9-10(8-15)6-13(16)17/h1-3,7,10H,4-6,9H2
InChIKeySFFARWJJTYNRGU-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.58
Rot. Bonds4

About 1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile

1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile (PubChem CID 82086762) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile
PubChem CID82086762
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile
SMILESN#CC1CC(=O)N(CCOc2cccc(F)c2)C1
InChIInChI=1S/C13H13FN2O2/c14-11-2-1-3-12(7-11)18-5-4-16-9-10(8-15)6-13(16)17/h1-3,7,10H,4-6,9H2
InChIKeySFFARWJJTYNRGU-UHFFFAOYSA-N
XLogP1.58
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,3-dimethylphenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile
CID 82089561
2-oxo-1-(2-phenoxyethyl)piperidine-4-carbonitrile
CID 116820331
2-[2-(3-fluorophenoxy)ethyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 94697860
1-[2-(4-methylphenoxy)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116820334
3-[(3-fluorophenoxy)methyl]cyclobutan-1-one
CID 121208144
3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 104511108
2-amino-4-(3-fluorophenoxy)butanenitrile
CID 63028827
1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685419
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid
CID 161047261
1-[2-(3-fluorophenoxy)ethyl]-N-methylpiperidin-3-amine
CID 119919442

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile (CID 82086762) is 1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile is N#CC1CC(=O)N(CCOc2cccc(F)c2)C1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is SFFARWJJTYNRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-11-2-1-3-12(7-11)18-5-4-16-9-10(8-15)6-13(16)17/h1-3,7,10H,4-6,9H2.
What are the key properties of 1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile?
1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 248.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 82086762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).