tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate

C21H26F3N3O5 — CID 91203294

IUPACtert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC2(C=C(C(=O)NCc3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H26F3N3O5/c1-19(2,3)30-18(29)31-27-10-8-20(9-11-27)12-16(26-32-20)17(28)25-13-14-4-6-15(7-5-14)21(22,23)24/h4-7,12,26H,8-11,13H2,1-3H3,(H,25,28)
InChIKeyGDKQKNPRBPMSNB-UHFFFAOYSA-N
MW457.45 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate

tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate (PubChem CID 91203294) has the molecular formula C21H26F3N3O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
PubChem CID91203294
Molecular FormulaC21H26F3N3O5
Molecular Weight457.45 g/mol
Exact Mass457.18
IUPAC Nametert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC2(C=C(C(=O)NCc3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H26F3N3O5/c1-19(2,3)30-18(29)31-27-10-8-20(9-11-27)12-16(26-32-20)17(28)25-13-14-4-6-15(7-5-14)21(22,23)24/h4-7,12,26H,8-11,13H2,1-3H3,(H,25,28)
InChIKeyGDKQKNPRBPMSNB-UHFFFAOYSA-N
XLogP3.44
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90911012
8-(dimethylsulfamoyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90931429
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
CID 91037811
Tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91189665
N-[(2,4-difluorophenyl)methyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91488859
Tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 90739333
[3-(Benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] tert-butyl carbonate
CID 90839387
[1-[3-(Benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 91144084
Tert-butyl [3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
CID 91208206
8-acetyl-N-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91249127
N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91267505
N-[(4-tert-butylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91478073

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
The IUPAC name of tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate (CID 91203294) is tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate.
What is the SMILES notation for tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
The canonical SMILES for tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate is CC(C)(C)OC(=O)ON1CCC2(C=C(C(=O)NCc3ccc(C(F)(F)F)cc3)NO2)CC1.
What is the InChIKey of tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
The InChIKey is GDKQKNPRBPMSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5/c1-19(2,3)30-18(29)31-27-10-8-20(9-11-27)12-16(26-32-20)17(28)25-13-14-4-6-15(7-5-14)21(22,23)24/h4-7,12,26H,8-11,13H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate has a molecular weight of 457.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate is sourced from PubChem (CID 91203294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).