5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C13H20N2O — CID 141126900

IUPAC5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESC#CC1CC(CN2CCCCC2)C(=O)N1C
InChIInChI=1S/C13H20N2O/c1-3-12-9-11(13(16)14(12)2)10-15-7-5-4-6-8-15/h1,11-12H,4-10H2,2H3
InChIKeyVQDHDUJTQOOEQD-UHFFFAOYSA-N
MW220.32 g/mol
LogP0.95
Rot. Bonds2

About 5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 141126900) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID141126900
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESC#CC1CC(CN2CCCCC2)C(=O)N1C
InChIInChI=1S/C13H20N2O/c1-3-12-9-11(13(16)14(12)2)10-15-7-5-4-6-8-15/h1,11-12H,4-10H2,2H3
InChIKeyVQDHDUJTQOOEQD-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 141126900) is 5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is C#CC1CC(CN2CCCCC2)C(=O)N1C.
What is the InChIKey of 5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is VQDHDUJTQOOEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-3-12-9-11(13(16)14(12)2)10-15-7-5-4-6-8-15/h1,11-12H,4-10H2,2H3.
What are the key properties of 5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)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 5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 141126900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).