methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate

C16H17F3N2O4 — CID 55605186

IUPACmethyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)c1
InChIInChI=1S/C16H17F3N2O4/c1-9-3-4-10(15(24)25-2)5-12(9)20-14(23)11-6-13(22)21(7-11)8-16(17,18)19/h3-5,11H,6-8H2,1-2H3,(H,20,23)
InChIKeyPONMXCHATLTPHD-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.13
Rot. Bonds4

About methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate

methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 55605186) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate
PubChem CID55605186
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Namemethyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)c1
InChIInChI=1S/C16H17F3N2O4/c1-9-3-4-10(15(24)25-2)5-12(9)20-14(23)11-6-13(22)21(7-11)8-16(17,18)19/h3-5,11H,6-8H2,1-2H3,(H,20,23)
InChIKeyPONMXCHATLTPHD-UHFFFAOYSA-N
XLogP2.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 42956776
3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196327
methyl 3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoate
CID 8919927
dimethyl 2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 108793757
methyl 4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbenzoate
CID 55531605
N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55604591
N-(4-methyl-1H-pyrazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 115629965
methyl 3-[4-[(2,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189317
N-[2-(ethylaminomethyl)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 119440503
N-(3-amino-4-methoxyphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119420226
(3R)-N-(2-ethoxy-3-pyridinyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 34955432
(3R)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51937772

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate (CID 55605186) is methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)c1.
What is the InChIKey of methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is PONMXCHATLTPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-9-3-4-10(15(24)25-2)5-12(9)20-14(23)11-6-13(22)21(7-11)8-16(17,18)19/h3-5,11H,6-8H2,1-2H3,(H,20,23).
What are the key properties of methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate?
methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 358.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 55605186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).