tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate

C21H36N4O5 — CID 154626066

IUPACtert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
SMILESCC1CC(C2NC(C3CCN(C(=O)OC(C)(C)C)CC3)NO2)CN(C2COC2)C1=O
InChIInChI=1S/C21H36N4O5/c1-13-9-15(10-25(19(13)26)16-11-28-12-16)18-22-17(23-30-18)14-5-7-24(8-6-14)20(27)29-21(2,3)4/h13-18,22-23H,5-12H2,1-4H3
InChIKeyOJJLYSBUBDFVMM-UHFFFAOYSA-N
MW424.54 g/mol
LogP1.29
Rot. Bonds3

About tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate (PubChem CID 154626066) has the molecular formula C21H36N4O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
PubChem CID154626066
Molecular FormulaC21H36N4O5
Molecular Weight424.54 g/mol
Exact Mass424.27
IUPAC Nametert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
SMILESCC1CC(C2NC(C3CCN(C(=O)OC(C)(C)C)CC3)NO2)CN(C2COC2)C1=O
InChIInChI=1S/C21H36N4O5/c1-13-9-15(10-25(19(13)26)16-11-28-12-16)18-22-17(23-30-18)14-5-7-24(8-6-14)20(27)29-21(2,3)4/h13-18,22-23H,5-12H2,1-4H3
InChIKeyOJJLYSBUBDFVMM-UHFFFAOYSA-N
XLogP1.29
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[1-(oxetan-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrazolo[4,3-b]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 177106667
tert-butyl 4-[5-[1-[(3R)-oxolan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindazol-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 154626013
tert-butyl 4-[5-(2-fluoro-3-morpholin-4-ylcyclohexyl)-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 152794763
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
tert-butyl 4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carboxylate
CID 156856654
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138543980
tert-butyl (3R)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138550018
tert-butyl 1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 72505578
tert-butyl (3aS)-1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 59066110
tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 155732673
tert-butyl 4-[(3S)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 97300200
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate (CID 154626066) is tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate is CC1CC(C2NC(C3CCN(C(=O)OC(C)(C)C)CC3)NO2)CN(C2COC2)C1=O.
What is the InChIKey of tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?
The InChIKey is OJJLYSBUBDFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O5/c1-13-9-15(10-25(19(13)26)16-11-28-12-16)18-22-17(23-30-18)14-5-7-24(8-6-14)20(27)29-21(2,3)4/h13-18,22-23H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154626066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).