tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

C18H23N3O3 — CID 98041834

IUPACtert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2noc([C@@H]3CCCN3C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C18H23N3O3/c1-12-7-9-13(10-8-12)15-19-16(24-20-15)14-6-5-11-21(14)17(22)23-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3/t14-/m0/s1
InChIKeyOKBIJWPUTWBGJD-AWEZNQCLSA-N
MW329.40 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 98041834) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID98041834
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nametert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2noc([C@@H]3CCCN3C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C18H23N3O3/c1-12-7-9-13(10-8-12)15-19-16(24-20-15)14-6-5-11-21(14)17(22)23-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3/t14-/m0/s1
InChIKeyOKBIJWPUTWBGJD-AWEZNQCLSA-N
XLogP4.12
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.12
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 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
tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 90311416
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165
(3-chlorophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 5040853
N-cyclohexyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 4532643
1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 4222127
tert-butyl 2-[3-(5-ethynyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 89262820
1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 813005
(4-ethylphenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4302063

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 98041834) is tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is Cc1ccc(-c2noc([C@@H]3CCCN3C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is OKBIJWPUTWBGJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-7-9-13(10-8-12)15-19-16(24-20-15)14-6-5-11-21(14)17(22)23-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 98041834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).