1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate

C20H24FN3O5 — CID 33083338

IUPAC1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)OCc2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C20H24FN3O5/c1-20(2,3)28-19(26)24-10-4-5-14(11-24)18(25)27-12-16-22-17(23-29-16)13-6-8-15(21)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m0/s1
InChIKeyOYJAILUZPCWLMW-AWEZNQCLSA-N
MW405.43 g/mol
LogP3.57
Rot. Bonds4

About 1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate (PubChem CID 33083338) has the molecular formula C20H24FN3O5 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
PubChem CID33083338
Molecular FormulaC20H24FN3O5
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)OCc2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C20H24FN3O5/c1-20(2,3)28-19(26)24-10-4-5-14(11-24)18(25)27-12-16-22-17(23-29-16)13-6-8-15(21)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m0/s1
InChIKeyOYJAILUZPCWLMW-AWEZNQCLSA-N
XLogP3.57
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate
CID 55444505
1-O-tert-butyl 3-O-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,3-dicarboxylate
CID 55539435
tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 24611546
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 42918297
tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110632203
1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate
CID 8924701
tert-butyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]morpholine-4-carboxylate
CID 66618582
tert-butyl 3-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 175941744
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647155
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]azetidine-1-carboxylate
CID 102655349

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate (CID 33083338) is 1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)OCc2nc(-c3ccc(F)cc3)no2)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate?
The InChIKey is OYJAILUZPCWLMW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24FN3O5/c1-20(2,3)28-19(26)24-10-4-5-14(11-24)18(25)27-12-16-22-17(23-29-16)13-6-8-15(21)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate has a molecular weight of 405.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate is sourced from PubChem (CID 33083338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).