tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

C15H25F3N2O2 — CID 141481940

IUPACtert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(CCCNC2)[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H25F3N2O2/c1-13(2,3)22-12(21)20-8-6-14(5-4-7-19-10-14)11(9-20)15(16,17)18/h11,19H,4-10H2,1-3H3/t11-,14-/m1/s1
InChIKeyNOGGIVIHFHPYPZ-BXUZGUMPSA-N
MW322.37 g/mol
LogP3.18
Rot. Bonds

About tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 141481940) has the molecular formula C15H25F3N2O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID141481940
Molecular FormulaC15H25F3N2O2
Molecular Weight322.37 g/mol
Exact Mass322.19
IUPAC Nametert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(CCCNC2)[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H25F3N2O2/c1-13(2,3)22-12(21)20-8-6-14(5-4-7-19-10-14)11(9-20)15(16,17)18/h11,19H,4-10H2,1-3H3/t11-,14-/m1/s1
InChIKeyNOGGIVIHFHPYPZ-BXUZGUMPSA-N
XLogP3.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 15296367
4,4'-Bipiperidine, 1-boc protected
CID 11747599
Tert-butyl (4,4'-bipiperidine)-1-carboxylate hydrochloride
CID 19349778
tert-Butyl 2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 23435803
tert-Butyl 2,9-diazaspiro(5.5)undecane-9-carboxylate
CID 46912008
4-Piperidin-4-ylmethyl-piperidine-1-carboxylic acid t-butyl ester
CID 49761197
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate hydrochloride
CID 67269440
Tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate hydrochloride
CID 71464197
Tert-butyl 4-(piperidin-3-yl)piperidine-1-carboxylate
CID 82379479
Tert-butyl 3-(piperidin-4-yl)piperidine-1-carboxylate
CID 82379481
Tert-butyl 4-(aminomethyl)-3,3-dimethylpiperidine-1-carboxylate
CID 84703388
tert-butyl 4-(2-Aminoethyl)-3,3-difluoropiperidine-1-carboxylate
CID 84807400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 141481940) is tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(CCCNC2)[C@H](C(F)(F)F)C1.
What is the InChIKey of tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is NOGGIVIHFHPYPZ-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H25F3N2O2/c1-13(2,3)22-12(21)20-8-6-14(5-4-7-19-10-14)11(9-20)15(16,17)18/h11,19H,4-10H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 322.37 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,11S)-11-(trifluoromethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 141481940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).