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

C21H27N3O6 — CID 55444505

IUPAC1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate
SMILESCOc1cccc(-c2noc(COC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2)c1
InChIInChI=1S/C21H27N3O6/c1-21(2,3)29-20(26)24-10-6-8-15(12-24)19(25)28-13-17-22-18(23-30-17)14-7-5-9-16(11-14)27-4/h5,7,9,11,15H,6,8,10,12-13H2,1-4H3
InChIKeyMUMAJSNVVOGEAO-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.44
Rot. Bonds5

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

1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate (PubChem CID 55444505) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate
PubChem CID55444505
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate
SMILESCOc1cccc(-c2noc(COC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2)c1
InChIInChI=1S/C21H27N3O6/c1-21(2,3)29-20(26)24-10-6-8-15(12-24)19(25)28-13-17-22-18(23-30-17)14-7-5-9-16(11-14)27-4/h5,7,9,11,15H,6,8,10,12-13H2,1-4H3
InChIKeyMUMAJSNVVOGEAO-UHFFFAOYSA-N
XLogP3.44
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426090
1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
CID 33083338
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55557500
1-O-tert-butyl 3-O-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,3-dicarboxylate
CID 55539435
1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate
CID 55392861
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 42918297
methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate
CID 133326662
tert-butyl 3-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 175941744
1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate
CID 8924701
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 4646807
tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 24611546
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate (CID 55444505) is 1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate is COc1cccc(-c2noc(COC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate?
The InChIKey is MUMAJSNVVOGEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-21(2,3)29-20(26)24-10-6-8-15(12-24)19(25)28-13-17-22-18(23-30-17)14-7-5-9-16(11-14)27-4/h5,7,9,11,15H,6,8,10,12-13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate is sourced from PubChem (CID 55444505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).