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

C20H27N3O3 — CID 166545212

IUPACtert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(c1ccccc1)c1noc([C@@H]2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H27N3O3/c1-14(15-10-6-5-7-11-15)17-21-18(26-22-17)16-12-8-9-13-23(16)19(24)25-20(2,3)4/h5-7,10-11,14,16H,8-9,12-13H2,1-4H3/t14?,16-/m0/s1
InChIKeyNOLFXRWKWKEZDM-WMCAAGNKSA-N
MW357.45 g/mol
LogP4.68
Rot. Bonds3

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

tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 166545212) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID166545212
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nametert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(c1ccccc1)c1noc([C@@H]2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H27N3O3/c1-14(15-10-6-5-7-11-15)17-21-18(26-22-17)16-12-8-9-13-23(16)19(24)25-20(2,3)4/h5-7,10-11,14,16H,8-9,12-13H2,1-4H3/t14?,16-/m0/s1
InChIKeyNOLFXRWKWKEZDM-WMCAAGNKSA-N
XLogP4.68
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 166545212) is tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CC(c1ccccc1)c1noc([C@@H]2CCCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is NOLFXRWKWKEZDM-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(15-10-6-5-7-11-15)17-21-18(26-22-17)16-12-8-9-13-23(16)19(24)25-20(2,3)4/h5-7,10-11,14,16H,8-9,12-13H2,1-4H3/t14?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 4.68, 3 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-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166545212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).