2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone

C16H24N4O2 — CID 154757378

IUPAC2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCC1(C)CCC(=CC(=O)N2CCC(O)(c3cn[nH]n3)C2)CC1
InChIInChI=1S/C16H24N4O2/c1-15(2)5-3-12(4-6-15)9-14(21)20-8-7-16(22,11-20)13-10-17-19-18-13/h9-10,22H,3-8,11H2,1-2H3,(H,17,18,19)
InChIKeyWPFRZUVBXUADNY-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.75
Rot. Bonds2

About 2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone

2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 154757378) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID154757378
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCC1(C)CCC(=CC(=O)N2CCC(O)(c3cn[nH]n3)C2)CC1
InChIInChI=1S/C16H24N4O2/c1-15(2)5-3-12(4-6-15)9-14(21)20-8-7-16(22,11-20)13-10-17-19-18-13/h9-10,22H,3-8,11H2,1-2H3,(H,17,18,19)
InChIKeyWPFRZUVBXUADNY-UHFFFAOYSA-N
XLogP1.75
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 154756977
(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 167837787
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one
CID 154799653
2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 129483951
(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 129482684
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone
CID 167986110
3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 167926533
(5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 167793651
[1-(2-fluorophenyl)cyclopentyl]-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 129486685
3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 128981286
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone
CID 154795009
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 167750937

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone (CID 154757378) is 2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone is CC1(C)CCC(=CC(=O)N2CCC(O)(c3cn[nH]n3)C2)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is WPFRZUVBXUADNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-15(2)5-3-12(4-6-15)9-14(21)20-8-7-16(22,11-20)13-10-17-19-18-13/h9-10,22H,3-8,11H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 304.39 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 154757378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).