1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one

C12H15N3O2 — CID 168500301

IUPAC1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nnc(C(C)(C)C)o2)C1
InChIInChI=1S/C12H15N3O2/c1-5-8-6-9(16)15(7-8)11-14-13-10(17-11)12(2,3)4/h1,8H,6-7H2,2-4H3
InChIKeyHZORWSAOEXINMJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.35
Rot. Bonds1

About 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500301) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168500301
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nnc(C(C)(C)C)o2)C1
InChIInChI=1S/C12H15N3O2/c1-5-8-6-9(16)15(7-8)11-14-13-10(17-11)12(2,3)4/h1,8H,6-7H2,2-4H3
InChIKeyHZORWSAOEXINMJ-UHFFFAOYSA-N
XLogP1.35
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-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

Related Compounds

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713532
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one
CID 168503107
4-ethynyl-1-(3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501383
1-(2-ethylpyrazol-3-yl)-4-ethynylpyrrolidin-2-one
CID 168500602
4-ethynyl-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 168501478
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168503065
4-ethynyl-1-(1-methylimidazol-2-yl)pyrrolidin-2-one
CID 168501466
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
CID 168501455

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one (CID 168500301) is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2nnc(C(C)(C)C)o2)C1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is HZORWSAOEXINMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-5-8-6-9(16)15(7-8)11-14-13-10(17-11)12(2,3)4/h1,8H,6-7H2,2-4H3.
What are the key properties of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one?
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 233.27 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).