tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

C24H24N4O3 — CID 90311416

IUPACtert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(C#Cc3ccncc3)cc2)no1
InChIInChI=1S/C24H24N4O3/c1-24(2,3)30-23(29)28-16-4-5-20(28)22-26-21(27-31-22)19-10-8-17(9-11-19)6-7-18-12-14-25-15-13-18/h8-15,20H,4-5,16H2,1-3H3
InChIKeyJQQQORUIBOJUJA-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 90311416) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID90311416
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Nametert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(C#Cc3ccncc3)cc2)no1
InChIInChI=1S/C24H24N4O3/c1-24(2,3)30-23(29)28-16-4-5-20(28)22-26-21(27-31-22)19-10-8-17(9-11-19)6-7-18-12-14-25-15-13-18/h8-15,20H,4-5,16H2,1-3H3
InChIKeyJQQQORUIBOJUJA-UHFFFAOYSA-N
XLogP4.60
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 19330763
5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
CID 71060918
tert-butyl 2-[3-(5-ethynyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 89262820
tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
CID 130758631
[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91888691
tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 117073543
tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 155353119
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 42765290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 90311416) is tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(C#Cc3ccncc3)cc2)no1.
What is the InChIKey of tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is JQQQORUIBOJUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-24(2,3)30-23(29)28-16-4-5-20(28)22-26-21(27-31-22)19-10-8-17(9-11-19)6-7-18-12-14-25-15-13-18/h8-15,20H,4-5,16H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90311416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).