ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate

C16H18F3NO4 — CID 46947955

IUPACethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCN1C(=O)c1ccc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO4/c1-4-24-14(22)15(2)7-8-20(15)13(21)10-5-6-12(23-3)11(9-10)16(17,18)19/h5-6,9H,4,7-8H2,1-3H3
InChIKeyXXGVRBWORRMCOD-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.88
Rot. Bonds4

About ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate

ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate (PubChem CID 46947955) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate
PubChem CID46947955
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Nameethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCN1C(=O)c1ccc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO4/c1-4-24-14(22)15(2)7-8-20(15)13(21)10-5-6-12(23-3)11(9-10)16(17,18)19/h5-6,9H,4,7-8H2,1-3H3
InChIKeyXXGVRBWORRMCOD-UHFFFAOYSA-N
XLogP2.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46943819
ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate
CID 46942874
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 71914014
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
[(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 126740923
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 88859102
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one
CID 146008962
1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one
CID 115275113
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
CID 146008988

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate?
The IUPAC name of ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate (CID 46947955) is ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate?
The canonical SMILES for ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate is CCOC(=O)C1(C)CCN1C(=O)c1ccc(OC)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate?
The InChIKey is XXGVRBWORRMCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-4-24-14(22)15(2)7-8-20(15)13(21)10-5-6-12(23-3)11(9-10)16(17,18)19/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate?
ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate has a molecular weight of 345.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate is sourced from PubChem (CID 46947955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).