tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate

C16H27F3N2O2 — CID 155894204

IUPACtert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCC(N)(C(F)(F)F)CC2
InChIInChI=1S/C16H27F3N2O2/c1-13(2,3)23-12(22)21-10-8-14(9-11-21)4-6-15(20,7-5-14)16(17,18)19/h4-11,20H2,1-3H3
InChIKeyUSTNCCVMFBVHGG-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.84
Rot. Bonds

About tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 155894204) has the molecular formula C16H27F3N2O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID155894204
Molecular FormulaC16H27F3N2O2
Molecular Weight336.40 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCC(N)(C(F)(F)F)CC2
InChIInChI=1S/C16H27F3N2O2/c1-13(2,3)23-12(22)21-10-8-14(9-11-21)4-6-15(20,7-5-14)16(17,18)19/h4-11,20H2,1-3H3
InChIKeyUSTNCCVMFBVHGG-UHFFFAOYSA-N
XLogP3.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate;hydrochloride
CID 91828194
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171832484
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonane-7-carboxylate
CID 146310147
tert-butyl 9-(2-ethoxy-2-oxoethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890588
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate (CID 155894204) is tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCC(N)(C(F)(F)F)CC2.
What is the InChIKey of tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is USTNCCVMFBVHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O2/c1-13(2,3)23-12(22)21-10-8-14(9-11-21)4-6-15(20,7-5-14)16(17,18)19/h4-11,20H2,1-3H3.
What are the key properties of tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 336.40 g/mol, XLogP of 3.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 155894204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).