methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate

C18H18F3NO2 — CID 135018439

IUPACmethyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C=C2CC(c3ccccc3)=C2CCN1C
InChIInChI=1S/C18H18F3NO2/c1-22-9-8-14-13(10-15(14)12-6-4-3-5-7-12)11-17(22,16(23)24-2)18(19,20)21/h3-7,11H,8-10H2,1-2H3
InChIKeyZQWYNCQTZMCXMA-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.58
Rot. Bonds2

About methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate

methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate (PubChem CID 135018439) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate
PubChem CID135018439
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Namemethyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C=C2CC(c3ccccc3)=C2CCN1C
InChIInChI=1S/C18H18F3NO2/c1-22-9-8-14-13(10-15(14)12-6-4-3-5-7-12)11-17(22,16(23)24-2)18(19,20)21/h3-7,11H,8-10H2,1-2H3
InChIKeyZQWYNCQTZMCXMA-UHFFFAOYSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate with MolForge

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Related Compounds

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 (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-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018435
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 (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
ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate
CID 11025460
Methyl 2-[methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]amino]acetate
CID 59941158
1-O-tert-butyl 2-O-methyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate
CID 69695101
1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate
CID 77693560

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate?
The IUPAC name of methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate (CID 135018439) is methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate is COC(=O)C1(C(F)(F)F)C=C2CC(c3ccccc3)=C2CCN1C.
What is the InChIKey of methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate?
The InChIKey is ZQWYNCQTZMCXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-22-9-8-14-13(10-15(14)12-6-4-3-5-7-12)11-17(22,16(23)24-2)18(19,20)21/h3-7,11H,8-10H2,1-2H3.
What are the key properties of methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate?
methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate is sourced from PubChem (CID 135018439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).