tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate

C19H22F3NO3 — CID 171093124

IUPACtert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(c3ccc(C(F)(F)F)cc3)=CO2)C1
InChIInChI=1S/C19H22F3NO3/c1-17(2,3)26-16(24)23-9-8-18(12-23)10-14(11-25-18)13-4-6-15(7-5-13)19(20,21)22/h4-7,11H,8-10,12H2,1-3H3
InChIKeyJCLIXXKSRHRPKY-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.85
Rot. Bonds1

About tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate

tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate (PubChem CID 171093124) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate
PubChem CID171093124
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Nametert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(c3ccc(C(F)(F)F)cc3)=CO2)C1
InChIInChI=1S/C19H22F3NO3/c1-17(2,3)26-16(24)23-9-8-18(12-23)10-14(11-25-18)13-4-6-15(7-5-13)19(20,21)22/h4-7,11H,8-10,12H2,1-3H3
InChIKeyJCLIXXKSRHRPKY-UHFFFAOYSA-N
XLogP4.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 139434820
tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 171092837
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl (5R)-3-bromo-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 58134908
tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate
CID 155168200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate?
The IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate (CID 171093124) is tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(c3ccc(C(F)(F)F)cc3)=CO2)C1.
What is the InChIKey of tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate?
The InChIKey is JCLIXXKSRHRPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-17(2,3)26-16(24)23-9-8-18(12-23)10-14(11-25-18)13-4-6-15(7-5-13)19(20,21)22/h4-7,11H,8-10,12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate?
tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate is sourced from PubChem (CID 171093124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).