tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate

C16H25F3N2O3 — CID 97305293

IUPACtert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]2(CCCCN2C(=O)C(F)(F)F)C1
InChIInChI=1S/C16H25F3N2O3/c1-14(2,3)24-13(23)20-9-6-8-15(11-20)7-4-5-10-21(15)12(22)16(17,18)19/h4-11H2,1-3H3/t15-/m1/s1
InChIKeyKTNXXSXGYXBTFN-OAHLLOKOSA-N
MW350.38 g/mol
LogP3.33
Rot. Bonds

About tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate

tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 97305293) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate
PubChem CID97305293
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Nametert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]2(CCCCN2C(=O)C(F)(F)F)C1
InChIInChI=1S/C16H25F3N2O3/c1-14(2,3)24-13(23)20-9-6-8-15(11-20)7-4-5-10-21(15)12(22)16(17,18)19/h4-11H2,1-3H3/t15-/m1/s1
InChIKeyKTNXXSXGYXBTFN-OAHLLOKOSA-N
XLogP3.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(2,2-dimethylpropanoyl)-5,8-diazaspiro[3.5]nonane-8-carboxylate
CID 126750138
tert-butyl 1-methyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 90236843
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl 6-methyl-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 167717811
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 88544966
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
CID 79422861
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate (CID 97305293) is tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate is CC(C)(C)OC(=O)N1CCC[C@]2(CCCCN2C(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is KTNXXSXGYXBTFN-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-14(2,3)24-13(23)20-9-6-8-15(11-20)7-4-5-10-21(15)12(22)16(17,18)19/h4-11H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate?
tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 97305293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).