(3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C15H16N2O2 — CID 158179069

IUPAC(3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILES[H]/N=C(\C)c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1
InChIInChI=1S/C15H16N2O2/c1-11(16)13-5-3-4-12(10-13)6-7-15(19)8-9-17(2)14(15)18/h3-5,10,16,19H,8-9H2,1-2H3/b16-11+/t15-/m0/s1
InChIKeyFYIXIAGOGLEWFJ-KFXIKWRMSA-N
MW256.30 g/mol
LogP1.02
Rot. Bonds1

About (3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 158179069) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID158179069
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name(3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILES[H]/N=C(\C)c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1
InChIInChI=1S/C15H16N2O2/c1-11(16)13-5-3-4-12(10-13)6-7-15(19)8-9-17(2)14(15)18/h3-5,10,16,19H,8-9H2,1-2H3/b16-11+/t15-/m0/s1
InChIKeyFYIXIAGOGLEWFJ-KFXIKWRMSA-N
XLogP1.02
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 158179069) is (3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is [H]/N=C(\C)c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1.
What is the InChIKey of (3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is FYIXIAGOGLEWFJ-KFXIKWRMSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11(16)13-5-3-4-12(10-13)6-7-15(19)8-9-17(2)14(15)18/h3-5,10,16,19H,8-9H2,1-2H3/b16-11+/t15-/m0/s1.
What are the key properties of (3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 256.30 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 158179069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).