1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone

C11H18N4O2 — CID 156603509

IUPAC1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
SMILESCC1(C)CN(C(=O)Cn2nccn2)CC1(C)O
InChIInChI=1S/C11H18N4O2/c1-10(2)7-14(8-11(10,3)17)9(16)6-15-12-4-5-13-15/h4-5,17H,6-8H2,1-3H3
InChIKeyWNVLLRBSMATFIK-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.10
Rot. Bonds2

About 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone

1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone (PubChem CID 156603509) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
PubChem CID156603509
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
SMILESCC1(C)CN(C(=O)Cn2nccn2)CC1(C)O
InChIInChI=1S/C11H18N4O2/c1-10(2)7-14(8-11(10,3)17)9(16)6-15-12-4-5-13-15/h4-5,17H,6-8H2,1-3H3
InChIKeyWNVLLRBSMATFIK-UHFFFAOYSA-N
XLogP-0.10
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 133115802
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
CID 97120098
1-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 133134616
2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
CID 156607337
1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one
CID 72930128
1-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 97156480
5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 133124600
[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 133115078
(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 97122700
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyrazol-1-ylethanone
CID 103726876
2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one
CID 154775940
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyrazol-1-ylethanone
CID 80707191

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone (CID 156603509) is 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone is CC1(C)CN(C(=O)Cn2nccn2)CC1(C)O.
What is the InChIKey of 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone?
The InChIKey is WNVLLRBSMATFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-10(2)7-14(8-11(10,3)17)9(16)6-15-12-4-5-13-15/h4-5,17H,6-8H2,1-3H3.
What are the key properties of 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone?
1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone has a molecular weight of 238.29 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 156603509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).