(3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one

C11H11N3O2 — CID 141444915

IUPAC(3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one
SMILESCN1CC[C@@](O)(C#Cc2ccncn2)C1=O
InChIInChI=1S/C11H11N3O2/c1-14-7-5-11(16,10(14)15)4-2-9-3-6-12-8-13-9/h3,6,8,16H,5,7H2,1H3/t11-/m0/s1
InChIKeyBXOUPCZFDRVKJD-NSHDSACASA-N
MW217.23 g/mol
LogP-0.58
Rot. Bonds

About (3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one (PubChem CID 141444915) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one
PubChem CID141444915
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name(3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one
SMILESCN1CC[C@@](O)(C#Cc2ccncn2)C1=O
InChIInChI=1S/C11H11N3O2/c1-14-7-5-11(16,10(14)15)4-2-9-3-6-12-8-13-9/h3,6,8,16H,5,7H2,1H3/t11-/m0/s1
InChIKeyBXOUPCZFDRVKJD-NSHDSACASA-N
XLogP-0.58
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyrimidin-4-ylethynyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one (CID 141444915) is (3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one is CN1CC[C@@](O)(C#Cc2ccncn2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one?
The InChIKey is BXOUPCZFDRVKJD-NSHDSACASA-N. The full InChI is InChI=1S/C11H11N3O2/c1-14-7-5-11(16,10(14)15)4-2-9-3-6-12-8-13-9/h3,6,8,16H,5,7H2,1H3/t11-/m0/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one has a molecular weight of 217.23 g/mol, XLogP of -0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-(2-pyrimidin-4-ylethynyl)pyrrolidin-2-one is sourced from PubChem (CID 141444915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).