1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one

C9H15NO2 — CID 62916908

IUPAC1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(O)C1
InChIInChI=1S/C9H15NO2/c1-7(2)5-9(12)10-4-3-8(11)6-10/h5,8,11H,3-4,6H2,1-2H3
InChIKeySTYYNLDYNPEOAZ-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds1

About 1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one

1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one (PubChem CID 62916908) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one
PubChem CID62916908
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(O)C1
InChIInChI=1S/C9H15NO2/c1-7(2)5-9(12)10-4-3-8(11)6-10/h5,8,11H,3-4,6H2,1-2H3
InChIKeySTYYNLDYNPEOAZ-UHFFFAOYSA-N
XLogP0.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 130668032
2-fluoro-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 130992981
1-(2,3-Dihydroxypropyl)-3-methylpyrrole-2,5-dione
CID 54126600
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 66260861
1-(3-Hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
CID 91486972
1-(3-Hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one
CID 123808169
1-(3-Hydroxypyrrolidin-1-yl)-2-methylbut-2-en-1-one
CID 123917386
3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 140606089
(E)-4-bromo-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 163206371
4-Bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
CID 163282641
(E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
CID 175184111
1-(2-Hydroxypropyl)-3-methylpyrrole-2,5-dione
CID 61208098

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one (CID 62916908) is 1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one?
The InChIKey is STYYNLDYNPEOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)5-9(12)10-4-3-8(11)6-10/h5,8,11H,3-4,6H2,1-2H3.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one?
1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 62916908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).