(4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one

C16H19NO3 — CID 102114525

IUPAC(4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C(=O)C[C@H](OCc2ccccc2)C1(O)C=C
InChIInChI=1S/C16H19NO3/c1-3-10-17-15(18)11-14(16(17,19)4-2)20-12-13-8-6-5-7-9-13/h3-9,14,19H,1-2,10-12H2/t14-,16?/m0/s1
InChIKeyXWEOPURSGRMYEX-LBAUFKAWSA-N
MW273.33 g/mol
LogP1.86
Rot. Bonds6

About (4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one

(4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one (PubChem CID 102114525) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one
PubChem CID102114525
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C(=O)C[C@H](OCc2ccccc2)C1(O)C=C
InChIInChI=1S/C16H19NO3/c1-3-10-17-15(18)11-14(16(17,19)4-2)20-12-13-8-6-5-7-9-13/h3-9,14,19H,1-2,10-12H2/t14-,16?/m0/s1
InChIKeyXWEOPURSGRMYEX-LBAUFKAWSA-N
XLogP1.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
(5S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxy-6-prop-2-enylpiperidin-2-one
CID 141068643
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
CID 71658430
(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol
CID 11558157
[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
(1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one
CID 71528027
4-phenylmethoxy-1-prop-2-enylpiperidine
CID 57075697
1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731595
1-[(2R,3S,4R)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731593
(4S,5R)-5-benzyl-1-methyl-4-phenylmethoxypyrrolidin-2-one
CID 11087728
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250

Frequently Asked Questions

What is the IUPAC name of (4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one (CID 102114525) is (4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one is C=CCN1C(=O)C[C@H](OCc2ccccc2)C1(O)C=C.
What is the InChIKey of (4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is XWEOPURSGRMYEX-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-10-17-15(18)11-14(16(17,19)4-2)20-12-13-8-6-5-7-9-13/h3-9,14,19H,1-2,10-12H2/t14-,16?/m0/s1.
What are the key properties of (4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one?
(4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 273.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 102114525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).