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

C17H21N3O3 — CID 69255350

IUPACtert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccccc2)no1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)22-16(21)20-11-7-10-13(20)15-18-14(19-23-15)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3
InChIKeyLESQEPMPGAJYER-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.81
Rot. Bonds2

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

tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 69255350) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID69255350
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nametert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccccc2)no1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)22-16(21)20-11-7-10-13(20)15-18-14(19-23-15)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3
InChIKeyLESQEPMPGAJYER-UHFFFAOYSA-N
XLogP3.81
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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 (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 19330763
tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 90311416
tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545251
cyclopentyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 42765321
(4-methoxyphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813074
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 4992104
methyl 2-[[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]amino]acetate
CID 70718409
[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91888691
2-phenyl-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124625631
[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 813034

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate (CID 69255350) is tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccccc2)no1.
What is the InChIKey of tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is LESQEPMPGAJYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,3)22-16(21)20-11-7-10-13(20)15-18-14(19-23-15)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69255350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).