methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate

C15H15F3N2O4 — CID 110343966

IUPACmethyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O4/c1-24-13(22)9-4-6-10(7-5-9)19-12(21)11-3-2-8-20(11)14(23)15(16,17)18/h4-7,11H,2-3,8H2,1H3,(H,19,21)
InChIKeyHLTAPEKVLWRQQP-UHFFFAOYSA-N
MW344.29 g/mol
LogP1.97
Rot. Bonds3

About methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate

methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 110343966) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID110343966
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Namemethyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O4/c1-24-13(22)9-4-6-10(7-5-9)19-12(21)11-3-2-8-20(11)14(23)15(16,17)18/h4-7,11H,2-3,8H2,1H3,(H,19,21)
InChIKeyHLTAPEKVLWRQQP-UHFFFAOYSA-N
XLogP1.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343971
methyl 2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754583
N-(3-methyl-2-oxo-1,3-dihydroindol-5-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110405940
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110867641
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
N-(2-chlorophenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343933
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110639941
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
N-(2-benzoylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 614237

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate (CID 110343966) is methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCCN2C(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is HLTAPEKVLWRQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c1-24-13(22)9-4-6-10(7-5-9)19-12(21)11-3-2-8-20(11)14(23)15(16,17)18/h4-7,11H,2-3,8H2,1H3,(H,19,21).
What are the key properties of methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate?
methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 344.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 110343966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).