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

C17H27N3O3 — CID 71687165

IUPAC2-ethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1
InChIInChI=1S/C17H27N3O3/c1-4-13(5-2)16(21)20-10-14(15-18-12(3)19-23-15)17(11-20)6-8-22-9-7-17/h13-14H,4-11H2,1-3H3
InChIKeyIMLIFVAIAKNSTM-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.54
Rot. Bonds4

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

2-ethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (PubChem CID 71687165) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-ethyl-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-ethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
PubChem CID71687165
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name2-ethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1
InChIInChI=1S/C17H27N3O3/c1-4-13(5-2)16(21)20-10-14(15-18-12(3)19-23-15)17(11-20)6-8-22-9-7-17/h13-14H,4-11H2,1-3H3
InChIKeyIMLIFVAIAKNSTM-UHFFFAOYSA-N
XLogP2.54
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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-ethyl-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-ethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (CID 71687165) is 2-ethyl-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-ethyl-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-ethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one is CCC(CC)C(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1.
What is the InChIKey of 2-ethyl-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 IMLIFVAIAKNSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-13(5-2)16(21)20-10-14(15-18-12(3)19-23-15)17(11-20)6-8-22-9-7-17/h13-14H,4-11H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
2-ethyl-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, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-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 71687165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).