methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate

C14H12F3NO3 — CID 102408870

IUPACmethyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
SMILESCOC(=O)C1OC(c2ccc(C(F)(F)F)cc2)=NC12CC2
InChIInChI=1S/C14H12F3NO3/c1-20-12(19)10-13(6-7-13)18-11(21-10)8-2-4-9(5-3-8)14(15,16)17/h2-5,10H,6-7H2,1H3
InChIKeyMDEFMXNALREVIK-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.56
Rot. Bonds2

About methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate

methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate (PubChem CID 102408870) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
PubChem CID102408870
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Namemethyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
SMILESCOC(=O)C1OC(c2ccc(C(F)(F)F)cc2)=NC12CC2
InChIInChI=1S/C14H12F3NO3/c1-20-12(19)10-13(6-7-13)18-11(21-10)8-2-4-9(5-3-8)14(15,16)17/h2-5,10H,6-7H2,1H3
InChIKeyMDEFMXNALREVIK-UHFFFAOYSA-N
XLogP2.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-2-phenyl-4-trifluoromethyl-4,5-dihydro-oxazole-5-carboxylic acid ethyl ester
CID 67536582
4-Ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 167119418
2-(2,6-difluorophenyl)-4,4-dimethyl-5H-1,3-oxazole-5-carbaldehyde
CID 174767124
Methyl 5-(3-fluorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10753120
Methyl 2-ethyl-5-(3-fluorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10802476
Ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate
CID 71609956
5-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-one
CID 101797958
5-[4-(Trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
CID 102408872
2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060759
Methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10513688
Kajifzuilolgke-uhfffaoysa-
CID 11644598
Propan-2-yl 2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 14942570

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The IUPAC name of methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate (CID 102408870) is methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate.
What is the SMILES notation for methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The canonical SMILES for methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate is COC(=O)C1OC(c2ccc(C(F)(F)F)cc2)=NC12CC2.
What is the InChIKey of methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The InChIKey is MDEFMXNALREVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-20-12(19)10-13(6-7-13)18-11(21-10)8-2-4-9(5-3-8)14(15,16)17/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate is sourced from PubChem (CID 102408870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).