2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C22H31N3O4 — CID 166173653

IUPAC2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC(C)(C)c1coc(C2CC3(CCN(C(=O)C4CC5(COC(=O)N5)C4)CC3)C2)n1
InChIInChI=1S/C22H31N3O4/c1-20(2,3)16-12-28-17(23-16)14-8-21(9-14)4-6-25(7-5-21)18(26)15-10-22(11-15)13-29-19(27)24-22/h12,14-15H,4-11,13H2,1-3H3,(H,24,27)
InChIKeyXACMLFSFYGMRNF-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.35
Rot. Bonds2

About 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 166173653) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID166173653
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC(C)(C)c1coc(C2CC3(CCN(C(=O)C4CC5(COC(=O)N5)C4)CC3)C2)n1
InChIInChI=1S/C22H31N3O4/c1-20(2,3)16-12-28-17(23-16)14-8-21(9-14)4-6-25(7-5-21)18(26)15-10-22(11-15)13-29-19(27)24-22/h12,14-15H,4-11,13H2,1-3H3,(H,24,27)
InChIKeyXACMLFSFYGMRNF-UHFFFAOYSA-N
XLogP3.35
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 166173653) is 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is CC(C)(C)c1coc(C2CC3(CCN(C(=O)C4CC5(COC(=O)N5)C4)CC3)C2)n1.
What is the InChIKey of 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is XACMLFSFYGMRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-20(2,3)16-12-28-17(23-16)14-8-21(9-14)4-6-25(7-5-21)18(26)15-10-22(11-15)13-29-19(27)24-22/h12,14-15H,4-11,13H2,1-3H3,(H,24,27).
What are the key properties of 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 401.51 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butyl-1,3-oxazol-2-yl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 166173653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).