tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate

C16H27F2NO3 — CID 155894628

IUPACtert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCC(O)(C(F)F)CC2
InChIInChI=1S/C16H27F2NO3/c1-14(2,3)22-13(20)19-10-8-15(9-11-19)4-6-16(21,7-5-15)12(17)18/h12,21H,4-11H2,1-3H3
InChIKeyBEUMRRYFNZPHAD-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.57
Rot. Bonds1

About tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 155894628) has the molecular formula C16H27F2NO3 and a molecular weight of 319.39 g/mol. Its IUPAC name is tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID155894628
Molecular FormulaC16H27F2NO3
Molecular Weight319.39 g/mol
Exact Mass319.20
IUPAC Nametert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCC(O)(C(F)F)CC2
InChIInChI=1S/C16H27F2NO3/c1-14(2,3)22-13(20)19-10-8-15(9-11-19)4-6-16(21,7-5-15)12(17)18/h12,21H,4-11H2,1-3H3
InChIKeyBEUMRRYFNZPHAD-UHFFFAOYSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate (CID 155894628) is tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCC(O)(C(F)F)CC2.
What is the InChIKey of tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is BEUMRRYFNZPHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO3/c1-14(2,3)22-13(20)19-10-8-15(9-11-19)4-6-16(21,7-5-15)12(17)18/h12,21H,4-11H2,1-3H3.
What are the key properties of tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(difluoromethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 155894628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).