3,3-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 71687168

IUPAC3,3-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCc1noc(C2CN(C(=O)CC(C)(C)C)CC23CCOCC3)n1
InChIInChI=1S/C17H27N3O3/c1-12-18-15(23-19-12)13-10-20(14(21)9-16(2,3)4)11-17(13)5-7-22-8-6-17/h13H,5-11H2,1-4H3
InChIKeyYCDZSECOVPYWCU-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.54
Rot. Bonds2

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

3,3-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 71687168) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3,3-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 Name3,3-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
PubChem CID71687168
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name3,3-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCc1noc(C2CN(C(=O)CC(C)(C)C)CC23CCOCC3)n1
InChIInChI=1S/C17H27N3O3/c1-12-18-15(23-19-12)13-10-20(14(21)9-16(2,3)4)11-17(13)5-7-22-8-6-17/h13H,5-11H2,1-4H3
InChIKeyYCDZSECOVPYWCU-UHFFFAOYSA-N
XLogP2.54
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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 3,3-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 3,3-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (CID 71687168) is 3,3-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 3,3-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 3,3-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one is Cc1noc(C2CN(C(=O)CC(C)(C)C)CC23CCOCC3)n1.
What is the InChIKey of 3,3-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 YCDZSECOVPYWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12-18-15(23-19-12)13-10-20(14(21)9-16(2,3)4)11-17(13)5-7-22-8-6-17/h13H,5-11H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
3,3-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, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-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 71687168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).