1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone

C12H21NO3 — CID 123266628

IUPAC1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone
SMILESC=CC1C(O)C(CCC)N(C(C)=O)C1CO
InChIInChI=1S/C12H21NO3/c1-4-6-10-12(16)9(5-2)11(7-14)13(10)8(3)15/h5,9-12,14,16H,2,4,6-7H2,1,3H3
InChIKeyFETWTJYOWSHAGZ-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.54
Rot. Bonds4

About 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone

1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone (PubChem CID 123266628) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone
PubChem CID123266628
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone
SMILESC=CC1C(O)C(CCC)N(C(C)=O)C1CO
InChIInChI=1S/C12H21NO3/c1-4-6-10-12(16)9(5-2)11(7-14)13(10)8(3)15/h5,9-12,14,16H,2,4,6-7H2,1,3H3
InChIKeyFETWTJYOWSHAGZ-UHFFFAOYSA-N
XLogP0.54
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate
CID 59552200
(2S)-2-[(1R,2S)-1-hydroxy-2-methylbut-3-enyl]pyrrolidine-1-carboxylic acid
CID 89573421
1-[4-Hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone
CID 123608172
1-[4-Ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone
CID 123625050

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone (CID 123266628) is 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone is C=CC1C(O)C(CCC)N(C(C)=O)C1CO.
What is the InChIKey of 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone?
The InChIKey is FETWTJYOWSHAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-6-10-12(16)9(5-2)11(7-14)13(10)8(3)15/h5,9-12,14,16H,2,4,6-7H2,1,3H3.
What are the key properties of 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone?
1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone has a molecular weight of 227.30 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123266628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).