(4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

C13H20N2O — CID 14964507

IUPAC(4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESC[C@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIInChI=1S/C13H20N2O/c1-12-10-13(16)15(11-12)9-5-4-8-14-6-2-3-7-14/h12H,2-3,6-11H2,1H3/t12-/m0/s1
InChIKeyVMGDLEOEFRXHLI-LBPRGKRZSA-N
MW220.32 g/mol
LogP0.95
Rot. Bonds2

About (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

(4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (PubChem CID 14964507) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
PubChem CID14964507
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESC[C@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIInChI=1S/C13H20N2O/c1-12-10-13(16)15(11-12)9-5-4-8-14-6-2-3-7-14/h12H,2-3,6-11H2,1H3/t12-/m0/s1
InChIKeyVMGDLEOEFRXHLI-LBPRGKRZSA-N
XLogP0.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (CID 14964507) is (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is C[C@H]1CC(=O)N(CC#CCN2CCCC2)C1.
What is the InChIKey of (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The InChIKey is VMGDLEOEFRXHLI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O/c1-12-10-13(16)15(11-12)9-5-4-8-14-6-2-3-7-14/h12H,2-3,6-11H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
(4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one has a molecular weight of 220.32 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 14964507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).