2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one

C18H20FN3O2 — CID 136570836

IUPAC2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one
SMILESCCC(Oc1ccccc1F)C(=O)N1CCC(c2ncccn2)C1
InChIInChI=1S/C18H20FN3O2/c1-2-15(24-16-7-4-3-6-14(16)19)18(23)22-11-8-13(12-22)17-20-9-5-10-21-17/h3-7,9-10,13,15H,2,8,11-12H2,1H3
InChIKeyUAZSAWHRGQEUIT-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.79
Rot. Bonds5

About 2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one

2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one (PubChem CID 136570836) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one
PubChem CID136570836
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one
SMILESCCC(Oc1ccccc1F)C(=O)N1CCC(c2ncccn2)C1
InChIInChI=1S/C18H20FN3O2/c1-2-15(24-16-7-4-3-6-14(16)19)18(23)22-11-8-13(12-22)17-20-9-5-10-21-17/h3-7,9-10,13,15H,2,8,11-12H2,1H3
InChIKeyUAZSAWHRGQEUIT-UHFFFAOYSA-N
XLogP2.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 119377005
(2R)-2-(2-fluorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 9173642
1-[2-(2-fluorophenoxy)butanoyl]piperidine-4-carboxylic acid
CID 119166431
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 124684153
2-[(2S)-4-[(2S)-2-(2-fluorophenoxy)butanoyl]morpholin-2-yl]acetic acid
CID 125119092
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 119625530
2-(2-fluorophenoxy)-1-morpholin-4-ylbutan-1-one
CID 53286283
2-(2-methylphenoxy)-1-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]butan-1-one
CID 136561532
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 9173669
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 111781944
2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892024
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 124612140

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one (CID 136570836) is 2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one is CCC(Oc1ccccc1F)C(=O)N1CCC(c2ncccn2)C1.
What is the InChIKey of 2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one?
The InChIKey is UAZSAWHRGQEUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-2-15(24-16-7-4-3-6-14(16)19)18(23)22-11-8-13(12-22)17-20-9-5-10-21-17/h3-7,9-10,13,15H,2,8,11-12H2,1H3.
What are the key properties of 2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one?
2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one has a molecular weight of 329.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 136570836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).