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

C19H25N3O3 — CID 166545251

IUPACtert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(CCc2ccccc2)no1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)24-18(23)22-13-7-10-15(22)17-20-16(21-25-17)12-11-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyNJTCFGICFKEQJH-HNNXBMFYSA-N
MW343.43 g/mol
LogP3.93
Rot. Bonds4

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

tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 166545251) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID166545251
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(CCc2ccccc2)no1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)24-18(23)22-13-7-10-15(22)17-20-16(21-25-17)12-11-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyNJTCFGICFKEQJH-HNNXBMFYSA-N
XLogP3.93
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
2-methylpropyl (2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545124
(4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 166545198
1-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 166545183
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
1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one
CID 56728305
tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 166545212
tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 166545118
cyclopentyl-[2-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 91920788
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 90564568

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 166545251) is tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(CCc2ccccc2)no1.
What is the InChIKey of tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is NJTCFGICFKEQJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)24-18(23)22-13-7-10-15(22)17-20-16(21-25-17)12-11-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.93, 4 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-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166545251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).