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

C21H26F3N3O4 — CID 91189665

IUPACtert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H26F3N3O4/c1-19(2,3)30-18(29)27-10-8-20(9-11-27)12-16(26-31-20)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)
InChIKeyKENZLTSQQHPDMP-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.51
Rot. Bonds3

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

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 91189665) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID91189665
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Nametert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H26F3N3O4/c1-19(2,3)30-18(29)27-10-8-20(9-11-27)12-16(26-31-20)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)
InChIKeyKENZLTSQQHPDMP-UHFFFAOYSA-N
XLogP3.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901934
Ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate
CID 90907882
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
N-(cyclopropylmethyl)-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91132326
Tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
CID 91203294
N-(cyclopropylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91474571
N-[(2,4-difluorophenyl)methyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91488859
N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91505224
Tert-butyl 4-[1-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate
CID 132219316
tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate
CID 143415867

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-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 91189665) is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(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-ene-8-carboxylate?
The InChIKey is KENZLTSQQHPDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c1-19(2,3)30-18(29)27-10-8-20(9-11-27)12-16(26-31-20)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-ene-8-carboxylate?
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-ene-8-carboxylate is sourced from PubChem (CID 91189665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).