(3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one

C11H18N2O — CID 14964498

IUPAC(3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one
SMILESC[C@@H]1CCN(CC#CCN(C)C)C1=O
InChIInChI=1S/C11H18N2O/c1-10-6-9-13(11(10)14)8-5-4-7-12(2)3/h10H,6-9H2,1-3H3/t10-/m1/s1
InChIKeyZLYDESMUNQSKFD-SNVBAGLBSA-N
MW194.28 g/mol
LogP0.42
Rot. Bonds2

About (3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one

(3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one (PubChem CID 14964498) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one
PubChem CID14964498
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one
SMILESC[C@@H]1CCN(CC#CCN(C)C)C1=O
InChIInChI=1S/C11H18N2O/c1-10-6-9-13(11(10)14)8-5-4-7-12(2)3/h10H,6-9H2,1-3H3/t10-/m1/s1
InChIKeyZLYDESMUNQSKFD-SNVBAGLBSA-N
XLogP0.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.42
H-Bond Donors ≤ 50
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)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one?
The IUPAC name of (3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one (CID 14964498) is (3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one is C[C@@H]1CCN(CC#CCN(C)C)C1=O.
What is the InChIKey of (3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one?
The InChIKey is ZLYDESMUNQSKFD-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18N2O/c1-10-6-9-13(11(10)14)8-5-4-7-12(2)3/h10H,6-9H2,1-3H3/t10-/m1/s1.
What are the key properties of (3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one?
(3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one has a molecular weight of 194.28 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 14964498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).