tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid

C16H27F3N2O4 — CID 90042504

IUPACtert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N2O2.C2HF3O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;3-2(4,5)1(6)7/h15H,4-11H2,1-3H3;(H,6,7)
InChIKeyWURGZYUQPKGNJW-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.02
Rot. Bonds

About tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 90042504) has the molecular formula C16H27F3N2O4 and a molecular weight of 368.40 g/mol. Its IUPAC name is tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID90042504
Molecular FormulaC16H27F3N2O4
Molecular Weight368.40 g/mol
Exact Mass368.19
IUPAC Nametert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N2O2.C2HF3O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;3-2(4,5)1(6)7/h15H,4-11H2,1-3H3;(H,6,7)
InChIKeyWURGZYUQPKGNJW-UHFFFAOYSA-N
XLogP3.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid (CID 90042504) is tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is WURGZYUQPKGNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2.C2HF3O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;3-2(4,5)1(6)7/h15H,4-11H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 368.40 g/mol, XLogP of 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90042504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).