3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane

C18H33FN2 — CID 59486478

IUPAC3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane
SMILESCC1(F)CN(C2CCC3(CC2)CCN(C(C)(C)C)CC3)C1
InChIInChI=1S/C18H33FN2/c1-16(2,3)21-11-9-18(10-12-21)7-5-15(6-8-18)20-13-17(4,19)14-20/h15H,5-14H2,1-4H3
InChIKeySLLLOGCHWPDCHI-UHFFFAOYSA-N
MW296.47 g/mol
LogP3.85
Rot. Bonds1

About 3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane

3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane (PubChem CID 59486478) has the molecular formula C18H33FN2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane
PubChem CID59486478
Molecular FormulaC18H33FN2
Molecular Weight296.47 g/mol
Exact Mass296.26
IUPAC Name3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane
SMILESCC1(F)CN(C2CCC3(CC2)CCN(C(C)(C)C)CC3)C1
InChIInChI=1S/C18H33FN2/c1-16(2,3)21-11-9-18(10-12-21)7-5-15(6-8-18)20-13-17(4,19)14-20/h15H,5-14H2,1-4H3
InChIKeySLLLOGCHWPDCHI-UHFFFAOYSA-N
XLogP3.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane?
The IUPAC name of 3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane (CID 59486478) is 3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane is CC1(F)CN(C2CCC3(CC2)CCN(C(C)(C)C)CC3)C1.
What is the InChIKey of 3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane?
The InChIKey is SLLLOGCHWPDCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FN2/c1-16(2,3)21-11-9-18(10-12-21)7-5-15(6-8-18)20-13-17(4,19)14-20/h15H,5-14H2,1-4H3.
What are the key properties of 3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane?
3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane has a molecular weight of 296.47 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-(3-fluoro-3-methylazetidin-1-yl)-3-azaspiro[5.5]undecane is sourced from PubChem (CID 59486478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).