methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C13H12F3NO3 — CID 43866569

IUPACmethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H12F3NO3/c1-20-12(19)8-5-11(18)17(7-8)10-4-2-3-9(6-10)13(14,15)16/h2-4,6,8H,5,7H2,1H3
InChIKeyLHSBXYJPGQCVSZ-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.23
Rot. Bonds2

About methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 43866569) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID43866569
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H12F3NO3/c1-20-12(19)8-5-11(18)17(7-8)10-4-2-3-9(6-10)13(14,15)16/h2-4,6,8H,5,7H2,1H3
InChIKeyLHSBXYJPGQCVSZ-UHFFFAOYSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2927147
1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2912652
methyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 667795
Methyl 1-(4-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2902946
1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911491
1-(3,5-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741834
1-(2-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2968626
1-(4-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741827
ethyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 2140509
Methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 577835
1-(2-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911975
1-(2,5-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2900371

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 43866569) is methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is LHSBXYJPGQCVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-20-12(19)8-5-11(18)17(7-8)10-4-2-3-9(6-10)13(14,15)16/h2-4,6,8H,5,7H2,1H3.
What are the key properties of methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 43866569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).