methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate

C17H16F3NO2 — CID 135018435

IUPACmethyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C=C2CC(c3ccccc3)=C2CN1C
InChIInChI=1S/C17H16F3NO2/c1-21-10-14-12(8-13(14)11-6-4-3-5-7-11)9-16(21,15(22)23-2)17(18,19)20/h3-7,9H,8,10H2,1-2H3
InChIKeyZISPAKGXOFXWLF-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.19
Rot. Bonds2

About methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate

methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate (PubChem CID 135018435) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
PubChem CID135018435
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Namemethyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C=C2CC(c3ccccc3)=C2CN1C
InChIInChI=1S/C17H16F3NO2/c1-21-10-14-12(8-13(14)11-6-4-3-5-7-11)9-16(21,15(22)23-2)17(18,19)20/h3-7,9H,8,10H2,1-2H3
InChIKeyZISPAKGXOFXWLF-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate with MolForge

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Related Compounds

Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, methyl ester
CID 6444854
Piperidinium, 1-(carboxymethyl)-1-(3-(p-methylbenzyl)-2-butenyl)-, chloride, methyl ester
CID 6445942
methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate
CID 5459728
methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate
CID 15487552
Methyl (2,2-diphenyl-3-fluoroaziridin-1-yl)-acetate
CID 24853847
Methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)-propanoate
CID 129750145
methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
CID 134939920
Methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018437
Methyl 3-methyl-8-(2-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018438
Methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate
CID 135018439
methyl (2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylate
CID 5459684
methyl (2S,3S,6R)-3-methyl-2-phenyl-6-prop-2-enyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydropyridine-6-carboxylate
CID 49858846

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
The IUPAC name of methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate (CID 135018435) is methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
The canonical SMILES for methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate is COC(=O)C1(C(F)(F)F)C=C2CC(c3ccccc3)=C2CN1C.
What is the InChIKey of methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
The InChIKey is ZISPAKGXOFXWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-21-10-14-12(8-13(14)11-6-4-3-5-7-11)9-16(21,15(22)23-2)17(18,19)20/h3-7,9H,8,10H2,1-2H3.
What are the key properties of methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate is sourced from PubChem (CID 135018435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).