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

C16H28F2N2O2 — CID 171832499

IUPACtert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C16H28F2N2O2/c1-15(2,3)22-14(21)20-10-6-16(7-11-20)4-8-19(9-5-16)12-13(17)18/h13H,4-12H2,1-3H3
InChIKeyAZXPLOKJQWUDHG-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.36
Rot. Bonds2

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

tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 171832499) has the molecular formula C16H28F2N2O2 and a molecular weight of 318.41 g/mol. Its IUPAC name is tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID171832499
Molecular FormulaC16H28F2N2O2
Molecular Weight318.41 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C16H28F2N2O2/c1-15(2,3)22-14(21)20-10-6-16(7-11-20)4-8-19(9-5-16)12-13(17)18/h13H,4-12H2,1-3H3
InChIKeyAZXPLOKJQWUDHG-UHFFFAOYSA-N
XLogP3.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 171832499) is tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(CC(F)F)CC2)CC1.
What is the InChIKey of tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is AZXPLOKJQWUDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2O2/c1-15(2,3)22-14(21)20-10-6-16(7-11-20)4-8-19(9-5-16)12-13(17)18/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171832499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).