tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C17H27N3O3 — CID 122145688

IUPACtert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(=O)CC#N)CC2)CC1
InChIInChI=1S/C17H27N3O3/c1-16(2,3)23-15(22)20-12-7-17(8-13-20)5-10-19(11-6-17)14(21)4-9-18/h4-8,10-13H2,1-3H3
InChIKeyCEDUFQYZVNHTEI-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.54
Rot. Bonds1

About tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 122145688) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID122145688
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(=O)CC#N)CC2)CC1
InChIInChI=1S/C17H27N3O3/c1-16(2,3)23-15(22)20-12-7-17(8-13-20)5-10-19(11-6-17)14(21)4-9-18/h4-8,10-13H2,1-3H3
InChIKeyCEDUFQYZVNHTEI-UHFFFAOYSA-N
XLogP2.54
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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 ≤ 104

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Related Compounds

tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 2-amino-2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
CID 137433030
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171832484
tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 155894204
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 2-ethyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 145230287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 122145688) is tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)CC#N)CC2)CC1.
What is the InChIKey of tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is CEDUFQYZVNHTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-16(2,3)23-15(22)20-12-7-17(8-13-20)5-10-19(11-6-17)14(21)4-9-18/h4-8,10-13H2,1-3H3.
What are the key properties of tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 122145688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).