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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Related Compounds

Tert-butyl 4-(difluoromethyl)piperidine-1-carboxylate
CID 49759148
Tert-butyl 4-(trifluoromethyl)piperidine-1-carboxylate
CID 49759149
4-(2,2-Difluoroethyl)piperidine-1-carboxylic acid tert-butyl ester
CID 54045747
1-Boc-4-(2,2,2-trifluoroethyl)piperidine
CID 91670779
Tert-butyl 4-(1,1-difluoroethyl)piperidine-1-carboxylate
CID 49759158
tert-Butyl 4,4-difluoro-[1,4'-bipiperidine]-1'-carboxylate
CID 53419022
Tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 59505224
tert-Butyl 4,4-difluoro-6-azaspiro[2.5]octane-6-carboxylate
CID 67092985
Tert-butyl 8-but-2-ynyl-10,10-difluoro-11-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate
CID 70872876
Tert-butyl 3,3-difluoro-4-methylpiperidine-1-carboxylate
CID 73977799
Tert-butyl 4-(aminomethyl)-3,3-difluoro-4-methylpiperidine-1-carboxylate
CID 73977826
Tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 87686891

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).