2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one

C17H27N3O3 — CID 71687172

IUPAC2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCCC(C)(C)C(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1
InChIInChI=1S/C17H27N3O3/c1-5-16(3,4)15(21)20-10-13(14-18-12(2)19-23-14)17(11-20)6-8-22-9-7-17/h13H,5-11H2,1-4H3
InChIKeyBLCZLMQCSDHWAI-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.54
Rot. Bonds3

About 2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one

2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (PubChem CID 71687172) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
PubChem CID71687172
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCCC(C)(C)C(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1
InChIInChI=1S/C17H27N3O3/c1-5-16(3,4)15(21)20-10-13(14-18-12(2)19-23-14)17(11-20)6-8-22-9-7-17/h13H,5-11H2,1-4H3
InChIKeyBLCZLMQCSDHWAI-UHFFFAOYSA-N
XLogP2.54
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (CID 71687172) is 2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one is CCC(C)(C)C(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1.
What is the InChIKey of 2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The InChIKey is BLCZLMQCSDHWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-5-16(3,4)15(21)20-10-13(14-18-12(2)19-23-14)17(11-20)6-8-22-9-7-17/h13H,5-11H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one has a molecular weight of 321.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one is sourced from PubChem (CID 71687172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).