1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one

C10H15NO2 — CID 130735696

IUPAC1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(O)C1(C)C
InChIInChI=1S/C10H15NO2/c1-4-5-9(13)11-7-6-8(12)10(11,2)3/h8,12H,6-7H2,1-3H3
InChIKeyGYDSVAGYCQWFOL-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.38
Rot. Bonds

About 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one

1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one (PubChem CID 130735696) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one
PubChem CID130735696
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(O)C1(C)C
InChIInChI=1S/C10H15NO2/c1-4-5-9(13)11-7-6-8(12)10(11,2)3/h8,12H,6-7H2,1-3H3
InChIKeyGYDSVAGYCQWFOL-UHFFFAOYSA-N
XLogP0.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one
CID 126988479
2-cyclopentyl-1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)ethanone
CID 115275051
1-(3-hydroxypyrrolidin-1-yl)but-2-yn-1-one
CID 107989544
1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-3-piperidin-1-ylpropan-1-one
CID 112533196
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-(4-phenylphenyl)methanone
CID 84579717
(3R)-1-tert-butyl-2,2-dimethylpyrrolidin-3-ol
CID 168820539
1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one
CID 107989675
ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 142291069
1-(azetidin-1-yl)but-2-yn-1-one
CID 130809190
3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile
CID 127014466
4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
CID 107989921

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one?
The IUPAC name of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one (CID 130735696) is 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCC(O)C1(C)C.
What is the InChIKey of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one?
The InChIKey is GYDSVAGYCQWFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-5-9(13)11-7-6-8(12)10(11,2)3/h8,12H,6-7H2,1-3H3.
What are the key properties of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one?
1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one has a molecular weight of 181.23 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 130735696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).