tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

C18H32N2O2 — CID 66850495

IUPACtert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(N3CCC3)CC2)CC1
InChIInChI=1S/C18H32N2O2/c1-17(2,3)22-16(21)20-13-9-18(10-14-20)7-5-15(6-8-18)19-11-4-12-19/h15H,4-14H2,1-3H3
InChIKeyFSLACBHLAPRFTN-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 66850495) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID66850495
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Nametert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(N3CCC3)CC2)CC1
InChIInChI=1S/C18H32N2O2/c1-17(2,3)22-16(21)20-13-9-18(10-14-20)7-5-15(6-8-18)19-11-4-12-19/h15H,4-14H2,1-3H3
InChIKeyFSLACBHLAPRFTN-UHFFFAOYSA-N
XLogP3.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 8-cyclohexyl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 68969463
tert-butyl 3-morpholin-4-yl-8-azaspiro[4.5]decane-8-carboxylate
CID 169144108
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 66701001
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
CID 163284820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate (CID 66850495) is tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(N3CCC3)CC2)CC1.
What is the InChIKey of tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is FSLACBHLAPRFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-17(2,3)22-16(21)20-13-9-18(10-14-20)7-5-15(6-8-18)19-11-4-12-19/h15H,4-14H2,1-3H3.
What are the key properties of tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 308.47 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 66850495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).