3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one

C16H23FN2O2 — CID 107696564

IUPAC3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one
SMILESCN1CCC(Oc2ccc(F)cc2CNC(C)(C)C)C1=O
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)18-10-11-9-12(17)5-6-13(11)21-14-7-8-19(4)15(14)20/h5-6,9,14,18H,7-8,10H2,1-4H3
InChIKeyARWBQPSXUROIOO-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.32
Rot. Bonds4

About 3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one

3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one (PubChem CID 107696564) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one
PubChem CID107696564
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one
SMILESCN1CCC(Oc2ccc(F)cc2CNC(C)(C)C)C1=O
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)18-10-11-9-12(17)5-6-13(11)21-14-7-8-19(4)15(14)20/h5-6,9,14,18H,7-8,10H2,1-4H3
InChIKeyARWBQPSXUROIOO-UHFFFAOYSA-N
XLogP2.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one
CID 107696327
N-[[2-(cyclopropylmethoxy)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 107696527
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 82126804
N-[[5-fluoro-2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107696624
N-[[2-(3-ethoxypropoxy)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 107696639
1-methyl-3-naphthalen-1-yloxypyrrolidin-2-one
CID 64763861
3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-2-methylpropan-1-ol
CID 107696645
N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]ethanamine
CID 113223119
2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 114798666
2-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-N,N-dimethylpropanamide
CID 107696657
N-[[5-fluoro-2-(3-methylsulfanylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107696513
N-[[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060090

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one (CID 107696564) is 3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one is CN1CCC(Oc2ccc(F)cc2CNC(C)(C)C)C1=O.
What is the InChIKey of 3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one?
The InChIKey is ARWBQPSXUROIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,3)18-10-11-9-12(17)5-6-13(11)21-14-7-8-19(4)15(14)20/h5-6,9,14,18H,7-8,10H2,1-4H3.
What are the key properties of 3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one?
3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one has a molecular weight of 294.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 107696564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).