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

C12H21NO3 — CID 123625050

IUPAC1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone
SMILESC=CC1C(O)C(CO)N(C(C)=O)C1CCC
InChIInChI=1S/C12H21NO3/c1-4-6-10-9(5-2)12(16)11(7-14)13(10)8(3)15/h5,9-12,14,16H,2,4,6-7H2,1,3H3
InChIKeyNTGCJOPZYWVHPC-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.54
Rot. Bonds4

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

1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone (PubChem CID 123625050) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone
PubChem CID123625050
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone
SMILESC=CC1C(O)C(CO)N(C(C)=O)C1CCC
InChIInChI=1S/C12H21NO3/c1-4-6-10-9(5-2)12(16)11(7-14)13(10)8(3)15/h5,9-12,14,16H,2,4,6-7H2,1,3H3
InChIKeyNTGCJOPZYWVHPC-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'}

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Related Compounds

tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate
CID 59552200
1-[(2S,3R)-3-hydroxy-2-pent-4-enylpyrrolidin-1-yl]ethanone
CID 89921724
1-[3-Ethenyl-4-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone
CID 123266628
1-(3-Hydroxy-2-pent-4-enylpyrrolidin-1-yl)ethanone
CID 123511978

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone (CID 123625050) is 1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone is C=CC1C(O)C(CO)N(C(C)=O)C1CCC.
What is the InChIKey of 1-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone?
The InChIKey is NTGCJOPZYWVHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-6-10-9(5-2)12(16)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-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone?
1-[4-ethenyl-3-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-[4-ethenyl-3-hydroxy-2-(hydroxymethyl)-5-propylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123625050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).