3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one

C16H21NO2 — CID 143715115

IUPAC3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one
SMILESC=CCC1CN(C(C)c2ccccc2)C(=O)C1CO
InChIInChI=1S/C16H21NO2/c1-3-7-14-10-17(16(19)15(14)11-18)12(2)13-8-5-4-6-9-13/h3-6,8-9,12,14-15,18H,1,7,10-11H2,2H3
InChIKeyKALUJHVWDFHSAU-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.39
Rot. Bonds5

About 3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one

3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one (PubChem CID 143715115) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one
PubChem CID143715115
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one
SMILESC=CCC1CN(C(C)c2ccccc2)C(=O)C1CO
InChIInChI=1S/C16H21NO2/c1-3-7-14-10-17(16(19)15(14)11-18)12(2)13-8-5-4-6-9-13/h3-6,8-9,12,14-15,18H,1,7,10-11H2,2H3
InChIKeyKALUJHVWDFHSAU-UHFFFAOYSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one?
The IUPAC name of 3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one (CID 143715115) is 3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for 3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one is C=CCC1CN(C(C)c2ccccc2)C(=O)C1CO.
What is the InChIKey of 3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one?
The InChIKey is KALUJHVWDFHSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-7-14-10-17(16(19)15(14)11-18)12(2)13-8-5-4-6-9-13/h3-6,8-9,12,14-15,18H,1,7,10-11H2,2H3.
What are the key properties of 3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one?
3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 143715115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).