1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

C16H18FN3O3 — CID 110146883

IUPAC1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2C[C@@H](O)[C@H](Oc3cccc(F)c3)C2)c1
InChIInChI=1S/C16H18FN3O3/c1-11-6-18-20(7-11)10-16(22)19-8-14(21)15(9-19)23-13-4-2-3-12(17)5-13/h2-7,14-15,21H,8-10H2,1H3/t14-,15-/m1/s1
InChIKeyYOODSEMXOKISJQ-HUUCEWRRSA-N
MW319.34 g/mol
LogP0.98
Rot. Bonds4

About 1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 110146883) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID110146883
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2C[C@@H](O)[C@H](Oc3cccc(F)c3)C2)c1
InChIInChI=1S/C16H18FN3O3/c1-11-6-18-20(7-11)10-16(22)19-8-14(21)15(9-19)23-13-4-2-3-12(17)5-13/h2-7,14-15,21H,8-10H2,1H3/t14-,15-/m1/s1
InChIKeyYOODSEMXOKISJQ-HUUCEWRRSA-N
XLogP0.98
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 110146883) is 1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2C[C@@H](O)[C@H](Oc3cccc(F)c3)C2)c1.
What is the InChIKey of 1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is YOODSEMXOKISJQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-11-6-18-20(7-11)10-16(22)19-8-14(21)15(9-19)23-13-4-2-3-12(17)5-13/h2-7,14-15,21H,8-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 319.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 110146883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).