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

C18H22FN3O3 — CID 66618671

IUPACtert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc(-c3cccc(F)c3)no2)C1
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)24-17(23)22-9-5-7-13(11-22)16-20-15(21-25-16)12-6-4-8-14(19)10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3
InChIKeyDYOUHGUKVSEXKW-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.99
Rot. Bonds2

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

tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 66618671) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID66618671
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Nametert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc(-c3cccc(F)c3)no2)C1
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)24-17(23)22-9-5-7-13(11-22)16-20-15(21-25-16)12-6-4-8-14(19)10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3
InChIKeyDYOUHGUKVSEXKW-UHFFFAOYSA-N
XLogP3.99
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618481
tert-butyl 3-[3-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618105
1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 95161118
2-ethyl-1-[(3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 52839769
(3R)-N-[(2S)-butan-2-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 95283267
tert-butyl 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618445
2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetic acid;hydrochloride
CID 119921304
(3-fluorophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226144
N-(3-fluorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3226032
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 4646807
N-carbamoyl-2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetamide
CID 51105643
3-[(3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 97082956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 66618671) is tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc(-c3cccc(F)c3)no2)C1.
What is the InChIKey of tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is DYOUHGUKVSEXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-18(2,3)24-17(23)22-9-5-7-13(11-22)16-20-15(21-25-16)12-6-4-8-14(19)10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66618671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).