3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane

C17H30F2N2 — CID 59367734

IUPAC3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane
SMILESCC(C)(C)N1CCC2(CCC(N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C17H30F2N2/c1-15(2,3)21-10-8-16(9-11-21)6-4-14(5-7-16)20-12-17(18,19)13-20/h14H,4-13H2,1-3H3
InChIKeyHRONRFSZZPAJED-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.76
Rot. Bonds1

About 3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane

3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane (PubChem CID 59367734) has the molecular formula C17H30F2N2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane
PubChem CID59367734
Molecular FormulaC17H30F2N2
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane
SMILESCC(C)(C)N1CCC2(CCC(N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C17H30F2N2/c1-15(2,3)21-10-8-16(9-11-21)6-4-14(5-7-16)20-12-17(18,19)13-20/h14H,4-13H2,1-3H3
InChIKeyHRONRFSZZPAJED-UHFFFAOYSA-N
XLogP3.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.76
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-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane?
The IUPAC name of 3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane (CID 59367734) is 3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane is CC(C)(C)N1CCC2(CCC(N3CC(F)(F)C3)CC2)CC1.
What is the InChIKey of 3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane?
The InChIKey is HRONRFSZZPAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F2N2/c1-15(2,3)21-10-8-16(9-11-21)6-4-14(5-7-16)20-12-17(18,19)13-20/h14H,4-13H2,1-3H3.
What are the key properties of 3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane?
3-tert-butyl-9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane has a molecular weight of 300.44 g/mol, XLogP of 3.76, 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-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane is sourced from PubChem (CID 59367734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).