1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone

C20H26N4O2 — CID 120949954

IUPAC1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
SMILESO=C(CC1CC(c2ccccc2)C1)N1CCC[C@H]1Cn1cc(CO)nn1
InChIInChI=1S/C20H26N4O2/c25-14-18-12-23(22-21-18)13-19-7-4-8-24(19)20(26)11-15-9-17(10-15)16-5-2-1-3-6-16/h1-3,5-6,12,15,17,19,25H,4,7-11,13-14H2/t15?,17?,19-/m0/s1
InChIKeyDRPPGXALLSGHEI-KVWWFHCMSA-N
MW354.45 g/mol
LogP2.35
Rot. Bonds6

About 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone

1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone (PubChem CID 120949954) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
PubChem CID120949954
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
SMILESO=C(CC1CC(c2ccccc2)C1)N1CCC[C@H]1Cn1cc(CO)nn1
InChIInChI=1S/C20H26N4O2/c25-14-18-12-23(22-21-18)13-19-7-4-8-24(19)20(26)11-15-9-17(10-15)16-5-2-1-3-6-16/h1-3,5-6,12,15,17,19,25H,4,7-11,13-14H2/t15?,17?,19-/m0/s1
InChIKeyDRPPGXALLSGHEI-KVWWFHCMSA-N
XLogP2.35
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-5-phenylpent-4-en-1-one
CID 120949960
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 167906141
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120949956
1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 167772746
2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 120949932
(2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 120949943
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 120949941
[1-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]triazol-4-yl]methanol
CID 129493695
1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
CID 129349677
[1-[[(2S)-1-methylpiperidin-2-yl]methyl]triazol-4-yl]methanol
CID 129493953
1-[2-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 121208743
2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 62401297

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone?
The IUPAC name of 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone (CID 120949954) is 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone?
The canonical SMILES for 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone is O=C(CC1CC(c2ccccc2)C1)N1CCC[C@H]1Cn1cc(CO)nn1.
What is the InChIKey of 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone?
The InChIKey is DRPPGXALLSGHEI-KVWWFHCMSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-14-18-12-23(22-21-18)13-19-7-4-8-24(19)20(26)11-15-9-17(10-15)16-5-2-1-3-6-16/h1-3,5-6,12,15,17,19,25H,4,7-11,13-14H2/t15?,17?,19-/m0/s1.
What are the key properties of 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone?
1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone has a molecular weight of 354.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone is sourced from PubChem (CID 120949954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).