tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate

C15H23F3N2O4 — CID 88544966

IUPACtert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COCCN2C(=O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O4/c1-13(2,3)24-12(22)19-6-4-14(5-7-19)10-23-9-8-20(14)11(21)15(16,17)18/h4-10H2,1-3H3
InChIKeyDKGQDXXXPYLGED-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.18
Rot. Bonds

About tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 88544966) has the molecular formula C15H23F3N2O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID88544966
Molecular FormulaC15H23F3N2O4
Molecular Weight352.35 g/mol
Exact Mass352.16
IUPAC Nametert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COCCN2C(=O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O4/c1-13(2,3)24-12(22)19-6-4-14(5-7-19)10-23-9-8-20(14)11(21)15(16,17)18/h4-10H2,1-3H3
InChIKeyDKGQDXXXPYLGED-UHFFFAOYSA-N
XLogP2.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone
CID 88544987
tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 97305293
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-5-carboxylate;hydrochloride
CID 146026801
tert-butyl 4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
CID 121290195
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171919158
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
CID 125117343
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 22309142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate (CID 88544966) is tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)COCCN2C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is DKGQDXXXPYLGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O4/c1-13(2,3)24-12(22)19-6-4-14(5-7-19)10-23-9-8-20(14)11(21)15(16,17)18/h4-10H2,1-3H3.
What are the key properties of tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 88544966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).