(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one

C14H15NO2 — CID 130261652

IUPAC(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
SMILESCc1cccc(C#C[C@]2(O)CCN(C)C2=O)c1
InChIInChI=1S/C14H15NO2/c1-11-4-3-5-12(10-11)6-7-14(17)8-9-15(2)13(14)16/h3-5,10,17H,8-9H2,1-2H3/t14-/m0/s1
InChIKeyZRXNQHAMQGLAHN-AWEZNQCLSA-N
MW229.28 g/mol
LogP0.94
Rot. Bonds

About (3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one (PubChem CID 130261652) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
PubChem CID130261652
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
SMILESCc1cccc(C#C[C@]2(O)CCN(C)C2=O)c1
InChIInChI=1S/C14H15NO2/c1-11-4-3-5-12(10-11)6-7-14(17)8-9-15(2)13(14)16/h3-5,10,17H,8-9H2,1-2H3/t14-/m0/s1
InChIKeyZRXNQHAMQGLAHN-AWEZNQCLSA-N
XLogP0.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one (CID 130261652) is (3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one is Cc1cccc(C#C[C@]2(O)CCN(C)C2=O)c1.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one?
The InChIKey is ZRXNQHAMQGLAHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15NO2/c1-11-4-3-5-12(10-11)6-7-14(17)8-9-15(2)13(14)16/h3-5,10,17H,8-9H2,1-2H3/t14-/m0/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one has a molecular weight of 229.28 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one is sourced from PubChem (CID 130261652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).