3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one

C17H29N3O3 — CID 167948581

IUPAC3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)C(=O)N1CCC(Cn2c(C(C)(C)C)noc2=O)CC1
InChIInChI=1S/C17H29N3O3/c1-16(2,3)13-18-23-15(22)20(13)11-12-7-9-19(10-8-12)14(21)17(4,5)6/h12H,7-11H2,1-6H3
InChIKeyXMBSQKUWSABOIB-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.42
Rot. Bonds2

About 3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one

3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one (PubChem CID 167948581) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one
PubChem CID167948581
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)C(=O)N1CCC(Cn2c(C(C)(C)C)noc2=O)CC1
InChIInChI=1S/C17H29N3O3/c1-16(2,3)13-18-23-15(22)20(13)11-12-7-9-19(10-8-12)14(21)17(4,5)6/h12H,7-11H2,1-6H3
InChIKeyXMBSQKUWSABOIB-UHFFFAOYSA-N
XLogP2.42
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Tert-butyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-oxadiazol-5-one
CID 146082726

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one (CID 167948581) is 3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one is CC(C)(C)C(=O)N1CCC(Cn2c(C(C)(C)C)noc2=O)CC1.
What is the InChIKey of 3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is XMBSQKUWSABOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-16(2,3)13-18-23-15(22)20(13)11-12-7-9-19(10-8-12)14(21)17(4,5)6/h12H,7-11H2,1-6H3.
What are the key properties of 3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one?
3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 323.44 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167948581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).