2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone

C14H20N4O2 — CID 129483951

IUPAC2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CC[C@@](O)(c2cn[nH]n2)C1
InChIInChI=1S/C14H20N4O2/c19-13(8-11-4-2-1-3-5-11)18-7-6-14(20,10-18)12-9-15-17-16-12/h4,9,20H,1-3,5-8,10H2,(H,15,16,17)/t14-/m0/s1
InChIKeyJVUYRDOXBZVZLP-AWEZNQCLSA-N
MW276.34 g/mol
LogP1.12
Rot. Bonds3

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

2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 129483951) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID129483951
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CC[C@@](O)(c2cn[nH]n2)C1
InChIInChI=1S/C14H20N4O2/c19-13(8-11-4-2-1-3-5-11)18-7-6-14(20,10-18)12-9-15-17-16-12/h4,9,20H,1-3,5-8,10H2,(H,15,16,17)/t14-/m0/s1
InChIKeyJVUYRDOXBZVZLP-AWEZNQCLSA-N
XLogP1.12
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727391
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 128981368
2-(cyclohexen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707162
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 128981311
1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 167977497
1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258940
(5R)-7-[2-(cyclohexen-1-yl)acetyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 95773358
2-(cyclohexen-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406333
2-(cyclohexen-1-yl)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 84592419
3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 167926533
2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 154757378
3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 128981286

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone (CID 129483951) is 2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone is O=C(CC1=CCCCC1)N1CC[C@@](O)(c2cn[nH]n2)C1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JVUYRDOXBZVZLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N4O2/c19-13(8-11-4-2-1-3-5-11)18-7-6-14(20,10-18)12-9-15-17-16-12/h4,9,20H,1-3,5-8,10H2,(H,15,16,17)/t14-/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 276.34 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129483951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).