tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H26F3NO4 — CID 67404668

IUPACtert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2
InChIInChI=1S/C20H26F3NO4/c1-18(2,3)28-17(25)24-9-7-19(8-10-24)12-15(13-26-19)14-5-4-6-16(11-14)27-20(21,22)23/h4-6,11,15H,7-10,12-13H2,1-3H3
InChIKeyFEBLCIMYIPHFNA-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.86
Rot. Bonds2

About tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 67404668) has the molecular formula C20H26F3NO4 and a molecular weight of 401.43 g/mol. Its IUPAC name is tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID67404668
Molecular FormulaC20H26F3NO4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Nametert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2
InChIInChI=1S/C20H26F3NO4/c1-18(2,3)28-17(25)24-9-7-19(8-10-24)12-15(13-26-19)14-5-4-6-16(11-14)27-20(21,22)23/h4-6,11,15H,7-10,12-13H2,1-3H3
InChIKeyFEBLCIMYIPHFNA-UHFFFAOYSA-N
XLogP4.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 67404668) is tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2.
What is the InChIKey of tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is FEBLCIMYIPHFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO4/c1-18(2,3)28-17(25)24-9-7-19(8-10-24)12-15(13-26-19)14-5-4-6-16(11-14)27-20(21,22)23/h4-6,11,15H,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 67404668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).