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

C21H29N3O3 — CID 166545118

IUPACtert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1nnc(CCCc2ccccc2)o1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(25)24-15-8-7-13-17(24)19-23-22-18(26-19)14-9-12-16-10-5-4-6-11-16/h4-6,10-11,17H,7-9,12-15H2,1-3H3/t17-/m0/s1
InChIKeyVHDLYKXQXWJUAN-KRWDZBQOSA-N
MW371.48 g/mol
LogP4.71
Rot. Bonds5

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

tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 166545118) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
PubChem CID166545118
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1nnc(CCCc2ccccc2)o1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(25)24-15-8-7-13-17(24)19-23-22-18(26-19)14-9-12-16-10-5-4-6-11-16/h4-6,10-11,17H,7-9,12-15H2,1-3H3/t17-/m0/s1
InChIKeyVHDLYKXQXWJUAN-KRWDZBQOSA-N
XLogP4.71
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545251
tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454621
tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3848785
1-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 42197638
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2R)-2-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 2044579
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
1-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 166545183
1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 166545118) is tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1c1nnc(CCCc2ccccc2)o1.
What is the InChIKey of tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is VHDLYKXQXWJUAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)27-20(25)24-15-8-7-13-17(24)19-23-22-18(26-19)14-9-12-16-10-5-4-6-11-16/h4-6,10-11,17H,7-9,12-15H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166545118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).