1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one

C10H15NO2 — CID 107989624

IUPAC1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C10H15NO2/c1-3-4-10(13)11-6-5-9(7-11)8(2)12/h8-9,12H,5-7H2,1-2H3
InChIKeyHQLSJELBOKGIDH-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.24
Rot. Bonds1

About 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 107989624) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID107989624
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C10H15NO2/c1-3-4-10(13)11-6-5-9(7-11)8(2)12/h8-9,12H,5-7H2,1-2H3
InChIKeyHQLSJELBOKGIDH-UHFFFAOYSA-N
XLogP0.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.24
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-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one
CID 112627474
ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 142291069
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one
CID 127015121
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
bis[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 175316755
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 110023300
2,2-dichloro-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110022839
cyclooctyl-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627515
(2-aminocyclohexyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112625202
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 112627475

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one (CID 107989624) is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(C(C)O)C1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is HQLSJELBOKGIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-4-10(13)11-6-5-9(7-11)8(2)12/h8-9,12H,5-7H2,1-2H3.
What are the key properties of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one?
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 181.23 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 107989624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).