tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

C20H25F3N2O5 — CID 70249089

IUPACtert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1cccc(OC(F)(F)F)c1)C(=O)O2
InChIInChI=1S/C20H25F3N2O5/c1-18(2,3)29-16(26)24-9-7-19(8-10-24)13-25(17(27)30-19)12-14-5-4-6-15(11-14)28-20(21,22)23/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeyMEPYYIWXHPRWRK-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 70249089) has the molecular formula C20H25F3N2O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID70249089
Molecular FormulaC20H25F3N2O5
Molecular Weight430.42 g/mol
Exact Mass430.17
IUPAC Nametert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1cccc(OC(F)(F)F)c1)C(=O)O2
InChIInChI=1S/C20H25F3N2O5/c1-18(2,3)29-16(26)24-9-7-19(8-10-24)13-25(17(27)30-19)12-14-5-4-6-15(11-14)28-20(21,22)23/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeyMEPYYIWXHPRWRK-UHFFFAOYSA-N
XLogP4.31
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (CID 70249089) is tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1cccc(OC(F)(F)F)c1)C(=O)O2.
What is the InChIKey of tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is MEPYYIWXHPRWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O5/c1-18(2,3)29-16(26)24-9-7-19(8-10-24)13-25(17(27)30-19)12-14-5-4-6-15(11-14)28-20(21,22)23/h4-6,11H,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 430.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 70249089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).