methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate

C10H12F3NO4 — CID 155026879

IUPACmethyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CNC2OC(=O)C(F)(F)F)C1
InChIInChI=1S/C10H12F3NO4/c1-17-6(15)5-2-9(3-5)4-14-7(9)18-8(16)10(11,12)13/h5,7,14H,2-4H2,1H3
InChIKeyZBGIBAYQOHKIFY-UHFFFAOYSA-N
MW267.20 g/mol
LogP0.59
Rot. Bonds2

About methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate

methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate (PubChem CID 155026879) has the molecular formula C10H12F3NO4 and a molecular weight of 267.20 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate
PubChem CID155026879
Molecular FormulaC10H12F3NO4
Molecular Weight267.20 g/mol
Exact Mass267.07
IUPAC Namemethyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CNC2OC(=O)C(F)(F)F)C1
InChIInChI=1S/C10H12F3NO4/c1-17-6(15)5-2-9(3-5)4-14-7(9)18-8(16)10(11,12)13/h5,7,14H,2-4H2,1H3
InChIKeyZBGIBAYQOHKIFY-UHFFFAOYSA-N
XLogP0.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate with MolForge

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Related Compounds

(6-hydroxy-2-azaspiro[3.3]heptan-3-yl) 2,2,2-trifluoroacetate
CID 162512096
(7-oxo-2-azaspiro[3.5]nonan-3-yl) 2,2,2-trifluoroacetate
CID 156785945
(7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate
CID 146272684
[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate
CID 140853686
methyl 2-aminospiro[2.3]hexane-5-carboxylate
CID 84716589
methyl (2R,3S,4R)-3-fluoro-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
CID 134349052
[(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
CID 146272662
methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 68686544
(6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate
CID 146220546
[1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate
CID 140765998
methyl (3R,4S)-6,6-difluoro-2-azaspiro[3.5]nonane-3-carboxylate
CID 125425406
methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 3367709

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate (CID 155026879) is methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(CNC2OC(=O)C(F)(F)F)C1.
What is the InChIKey of methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate?
The InChIKey is ZBGIBAYQOHKIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4/c1-17-6(15)5-2-9(3-5)4-14-7(9)18-8(16)10(11,12)13/h5,7,14H,2-4H2,1H3.
What are the key properties of methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate?
methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate has a molecular weight of 267.20 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155026879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).