(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one

C18H22N4O2 — CID 167906141

IUPAC(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC[C@H]1Cn1cc(CO)nn1)c1ccccc1
InChIInChI=1S/C18H22N4O2/c1-14(15-6-3-2-4-7-15)10-18(24)22-9-5-8-17(22)12-21-11-16(13-23)19-20-21/h2-4,6-7,10-11,17,23H,5,8-9,12-13H2,1H3/b14-10+/t17-/m0/s1
InChIKeyZLHPJZONPCJYFE-SHRNQRGKSA-N
MW326.40 g/mol
LogP1.86
Rot. Bonds5

About (E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one

(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one (PubChem CID 167906141) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
PubChem CID167906141
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC[C@H]1Cn1cc(CO)nn1)c1ccccc1
InChIInChI=1S/C18H22N4O2/c1-14(15-6-3-2-4-7-15)10-18(24)22-9-5-8-17(22)12-21-11-16(13-23)19-20-21/h2-4,6-7,10-11,17,23H,5,8-9,12-13H2,1H3/b14-10+/t17-/m0/s1
InChIKeyZLHPJZONPCJYFE-SHRNQRGKSA-N
XLogP1.86
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 86251212
(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 99698505
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-5-phenylpent-4-en-1-one
CID 120949960
1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
CID 120949954
1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 167772746
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120949956
[1-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]triazol-4-yl]methanol
CID 129493695
1-[2-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 121208743
(2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 120949943
2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 120949932
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 120949941
(E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one
CID 94645878

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one (CID 167906141) is (E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one is C/C(=C\C(=O)N1CCC[C@H]1Cn1cc(CO)nn1)c1ccccc1.
What is the InChIKey of (E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The InChIKey is ZLHPJZONPCJYFE-SHRNQRGKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-14(15-6-3-2-4-7-15)10-18(24)22-9-5-8-17(22)12-21-11-16(13-23)19-20-21/h2-4,6-7,10-11,17,23H,5,8-9,12-13H2,1H3/b14-10+/t17-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one has a molecular weight of 326.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one is sourced from PubChem (CID 167906141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).