2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone

C16H19FN4O3 — CID 120949932

IUPAC2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC[C@H]1Cn1cc(CO)nn1
InChIInChI=1S/C16H19FN4O3/c17-12-3-5-15(6-4-12)24-11-16(23)21-7-1-2-14(21)9-20-8-13(10-22)18-19-20/h3-6,8,14,22H,1-2,7,9-11H2/t14-/m0/s1
InChIKeyKLAGXEFCVZIBDU-AWEZNQCLSA-N
MW334.35 g/mol
LogP0.98
Rot. Bonds6

About 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 120949932) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID120949932
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC[C@H]1Cn1cc(CO)nn1
InChIInChI=1S/C16H19FN4O3/c17-12-3-5-15(6-4-12)24-11-16(23)21-7-1-2-14(21)9-20-8-13(10-22)18-19-20/h3-6,8,14,22H,1-2,7,9-11H2/t14-/m0/s1
InChIKeyKLAGXEFCVZIBDU-AWEZNQCLSA-N
XLogP0.98
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119630849
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-5-phenylpent-4-en-1-one
CID 120949960
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetic acid
CID 61009964
2-(4-fluorophenoxy)-1-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 110103556
1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
CID 120949954
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 167906141
ethyl 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetate
CID 70735433
4-[2-oxo-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzamide
CID 56779308
4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66261072
1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141442
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
6-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-1H-pyrimidin-2-one
CID 125010069

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone (CID 120949932) is 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone is O=C(COc1ccc(F)cc1)N1CCC[C@H]1Cn1cc(CO)nn1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is KLAGXEFCVZIBDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19FN4O3/c17-12-3-5-15(6-4-12)24-11-16(23)21-7-1-2-14(21)9-20-8-13(10-22)18-19-20/h3-6,8,14,22H,1-2,7,9-11H2/t14-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 334.35 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 120949932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).