tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate

C17H23FN4O3 — CID 87095870

IUPACtert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2C2=NCON2F)CC1
InChIInChI=1S/C17H23FN4O3/c1-17(2,3)25-16(23)21-10-8-20(9-11-21)14-7-5-4-6-13(14)15-19-12-24-22(15)18/h4-7H,8-12H2,1-3H3
InChIKeyJWNHMGTZYGWPCE-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate (PubChem CID 87095870) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate
PubChem CID87095870
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Nametert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2C2=NCON2F)CC1
InChIInChI=1S/C17H23FN4O3/c1-17(2,3)25-16(23)21-10-8-20(9-11-21)14-7-5-4-6-13(14)15-19-12-24-22(15)18/h4-7H,8-12H2,1-3H3
InChIKeyJWNHMGTZYGWPCE-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate
CID 66664074
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(4-methyl-2-oxochromen-5-yl)piperazine-1-carboxylate
CID 71484907
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate (CID 87095870) is tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2C2=NCON2F)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is JWNHMGTZYGWPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O3/c1-17(2,3)25-16(23)21-10-8-20(9-11-21)14-7-5-4-6-13(14)15-19-12-24-22(15)18/h4-7H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-fluoro-5H-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 87095870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).