3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one

C18H20FN3O2 — CID 124957103

IUPAC3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccnc([C@@H]2CCN(C(=O)CCOc3ccccc3F)C2)n1
InChIInChI=1S/C18H20FN3O2/c1-13-6-9-20-18(21-13)14-7-10-22(12-14)17(23)8-11-24-16-5-3-2-4-15(16)19/h2-6,9,14H,7-8,10-12H2,1H3/t14-/m1/s1
InChIKeyFWIOOLCHQIILCT-CQSZACIVSA-N
MW329.38 g/mol
LogP2.71
Rot. Bonds5

About 3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one

3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 124957103) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID124957103
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccnc([C@@H]2CCN(C(=O)CCOc3ccccc3F)C2)n1
InChIInChI=1S/C18H20FN3O2/c1-13-6-9-20-18(21-13)14-7-10-22(12-14)17(23)8-11-24-16-5-3-2-4-15(16)19/h2-6,9,14H,7-8,10-12H2,1H3/t14-/m1/s1
InChIKeyFWIOOLCHQIILCT-CQSZACIVSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
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3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 125025012
2-(2-methylbenzimidazol-1-yl)-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one (CID 124957103) is 3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one is Cc1ccnc([C@@H]2CCN(C(=O)CCOc3ccccc3F)C2)n1.
What is the InChIKey of 3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is FWIOOLCHQIILCT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-13-6-9-20-18(21-13)14-7-10-22(12-14)17(23)8-11-24-16-5-3-2-4-15(16)19/h2-6,9,14H,7-8,10-12H2,1H3/t14-/m1/s1.
What are the key properties of 3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 329.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124957103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).